(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15Z)-16-(hydroxymethyl)-3,7,12-trimethyl-18-[(1S)-2,6,6-trimethylcyclohexa-2,4-dien-1-yl]octadeca-1,3,5,7,9,11,13,15-octaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol

PubChem CID: 21773680

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Topological Polar Surface Area	40.5
Hydrogen Bond Donor Count	2.0
Heavy Atom Count	42.0
Isotope Atom Count	0.0
Molecular Complexity	1260.0
Database Name	cmaup_ingredients;pubchem
Defined Atom Stereocenter Count	2.0
Iupac Name	(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15Z)-16-(hydroxymethyl)-3,7,12-trimethyl-18-[(1S)-2,6,6-trimethylcyclohexa-2,4-dien-1-yl]octadeca-1,3,5,7,9,11,13,15-octaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
Prediction Hob	0.0
Xlogp	11.2
Molecular Formula	C40H56O2
Prediction Swissadme	0.0
Inchi Key	KVKOPGJGOPHXFQ-CKTNFUTISA-N
Fcsp3	0.45
Logs	-5.254
Rotatable Bond Count	12.0
Logd	4.805
Compound Name	(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15Z)-16-(hydroxymethyl)-3,7,12-trimethyl-18-[(1S)-2,6,6-trimethylcyclohexa-2,4-dien-1-yl]octadeca-1,3,5,7,9,11,13,15-octaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
Prediction Hob Swissadme	0.0
Exact Mass	568.428
Formal Charge	0.0
Monoisotopic Mass	568.428
Hydrogen Bond Acceptor Count	2.0
Molecular Weight	568.9
Covalent Unit Count	1.0
Total Atom Stereocenter Count	2.0
Total Bond Stereocenter Count	8.0
Esol	-9.618493200000001
Inchi	InChI=1S/C40H56O2/c1-30(17-12-18-32(3)22-24-38-34(5)27-36(42)28-40(38,8)9)15-10-11-16-31(2)19-13-21-35(29-41)23-25-37-33(4)20-14-26-39(37,6)7/h10-22,24,26,36-37,41-42H,23,25,27-29H2,1-9H3/b11-10+,17-12+,19-13+,24-22+,30-15+,31-16+,32-18+,35-21-/t36-,37+/m1/s1
Smiles	CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(/CC[C@H]2C(=CC=CC2(C)C)C)\CO)/C)/C
Nring	2.0
Defined Bond Stereocenter Count	8.0

1. Outgoing r'ship FOUND_IN to/from Tabernaemontana Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients

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