(3R,3aR,6S,8R,9R)-3-[(2R)-5,5-diphenylpent-4-en-2-yl]-8-ethyl-6-[(3S)-3-hydroxypentyl]-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-9-ol

C39H56O2 — CID 129126642

IUPAC(3R,3aR,6S,8R,9R)-3-[(2R)-5,5-diphenylpent-4-en-2-yl]-8-ethyl-6-[(3S)-3-hydroxypentyl]-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-9-ol
SMILESCC[C@H](O)CC[C@@]1(C)C[C@@H](CC)C(O)C2C1CC[C@@]1(C)C2CC[C@@H]1[C@H](C)CC=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H56O2/c1-6-28-26-38(4,24-22-31(40)7-2)34-23-25-39(5)33(20-21-35(39)36(34)37(28)41)27(3)18-19-32(29-14-10-8-11-15-29)30-16-12-9-13-17-30/h8-17,19,27-28,31,33-37,40-41H,6-7,18,20-26H2,1-5H3/t27-,28-,31+,33-,34?,35?,36?,37?,38+,39-/m1/s1
InChIKeyWZOHTXDBXFLVOF-ZRWJNPMUSA-N
MW556.88 g/mol
LogP9.55
Rot. Bonds10

About (3R,3aR,6S,8R,9R)-3-[(2R)-5,5-diphenylpent-4-en-2-yl]-8-ethyl-6-[(3S)-3-hydroxypentyl]-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-9-ol

(3R,3aR,6S,8R,9R)-3-[(2R)-5,5-diphenylpent-4-en-2-yl]-8-ethyl-6-[(3S)-3-hydroxypentyl]-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-9-ol (PubChem CID 129126642) has the molecular formula C39H56O2 and a molecular weight of 556.88 g/mol. Its IUPAC name is (3R,3aR,6S,8R,9R)-3-[(2R)-5,5-diphenylpent-4-en-2-yl]-8-ethyl-6-[(3S)-3-hydroxypentyl]-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-9-ol.

Molecular Properties

Compound Name(3R,3aR,6S,8R,9R)-3-[(2R)-5,5-diphenylpent-4-en-2-yl]-8-ethyl-6-[(3S)-3-hydroxypentyl]-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-9-ol
PubChem CID129126642
Molecular FormulaC39H56O2
Molecular Weight556.88 g/mol
Exact Mass556.43
IUPAC Name(3R,3aR,6S,8R,9R)-3-[(2R)-5,5-diphenylpent-4-en-2-yl]-8-ethyl-6-[(3S)-3-hydroxypentyl]-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-9-ol
SMILESCC[C@H](O)CC[C@@]1(C)C[C@@H](CC)C(O)C2C1CC[C@@]1(C)C2CC[C@@H]1[C@H](C)CC=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H56O2/c1-6-28-26-38(4,24-22-31(40)7-2)34-23-25-39(5)33(20-21-35(39)36(34)37(28)41)27(3)18-19-32(29-14-10-8-11-15-29)30-16-12-9-13-17-30/h8-17,19,27-28,31,33-37,40-41H,6-7,18,20-26H2,1-5H3/t27-,28-,31+,33-,34?,35?,36?,37?,38+,39-/m1/s1
InChIKeyWZOHTXDBXFLVOF-ZRWJNPMUSA-N
XLogP9.55
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.88
LogP ≤ 59.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3R,3aR,6S,8R,9R)-3-[(2R)-5,5-diphenylpent-4-en-2-yl]-8-ethyl-6-[(3S)-3-hydroxypentyl]-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-9-ol with MolForge

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Related Compounds

(3R,5S,10S,13R,17R)-17-[(2R)-5,5-diphenylpent-4-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 126739287
(4R)-4-[(3R,3aR,5S,6S,8R,9R)-8-ethyl-5,9-dihydroxy-6-[(3S)-3-hydroxypentyl]-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]pentanoic acid
CID 163826535
(3R,6R,7R,10S,13R,17R)-6-ethyl-10,13-dimethyl-17-[(Z,2R)-5-methylidenephosphanyl-5-phenylpent-4-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 129126759
(3R,5S,6R,7R,10S,12S,13R,17R)-17-[(2R)-5,5-diphenylpent-4-en-2-yl]-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
CID 129013246
[(3R,5S,6R,7R,10S,13R)-7-acetyloxy-17-[(2R)-5,5-diphenylpent-4-en-2-yl]-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 131966526
17-(5,5-diphenylpent-4-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-ol
CID 4619455
17-(5,5-diphenylpent-4-en-2-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 4204535
[(3R,5R,8R,9R,10S,13R,14S,17S)-17-[(2R)-5,5-diphenylpent-4-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124899816
2-[(E,4R)-4-[(3R,5S,6R,7R,9S,10S,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-1-enyl]benzoic acid
CID 130378793
(1R,4R,5S,8R,9S,12S,14R,17R)-5-[(2R)-5,5-diphenylpent-4-en-2-yl]-4,17-dimethyl-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-2-one
CID 124903898
(1R,4R,5R,8S,9S,12S,14S,17S)-5-[(2S)-5,5-diphenylpent-4-en-2-yl]-4,17-dimethyl-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-2-one
CID 99570717
4-[(E,4R)-4-[(3R,5S,6R,7R,10S,13R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-1-enyl]benzoic acid
CID 130378675

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6S,8R,9R)-3-[(2R)-5,5-diphenylpent-4-en-2-yl]-8-ethyl-6-[(3S)-3-hydroxypentyl]-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-9-ol?
The IUPAC name of (3R,3aR,6S,8R,9R)-3-[(2R)-5,5-diphenylpent-4-en-2-yl]-8-ethyl-6-[(3S)-3-hydroxypentyl]-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-9-ol (CID 129126642) is (3R,3aR,6S,8R,9R)-3-[(2R)-5,5-diphenylpent-4-en-2-yl]-8-ethyl-6-[(3S)-3-hydroxypentyl]-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-9-ol.
What is the SMILES notation for (3R,3aR,6S,8R,9R)-3-[(2R)-5,5-diphenylpent-4-en-2-yl]-8-ethyl-6-[(3S)-3-hydroxypentyl]-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-9-ol?
The canonical SMILES for (3R,3aR,6S,8R,9R)-3-[(2R)-5,5-diphenylpent-4-en-2-yl]-8-ethyl-6-[(3S)-3-hydroxypentyl]-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-9-ol is CC[C@H](O)CC[C@@]1(C)C[C@@H](CC)C(O)C2C1CC[C@@]1(C)C2CC[C@@H]1[C@H](C)CC=C(c1ccccc1)c1ccccc1.
What is the InChIKey of (3R,3aR,6S,8R,9R)-3-[(2R)-5,5-diphenylpent-4-en-2-yl]-8-ethyl-6-[(3S)-3-hydroxypentyl]-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-9-ol?
The InChIKey is WZOHTXDBXFLVOF-ZRWJNPMUSA-N. The full InChI is InChI=1S/C39H56O2/c1-6-28-26-38(4,24-22-31(40)7-2)34-23-25-39(5)33(20-21-35(39)36(34)37(28)41)27(3)18-19-32(29-14-10-8-11-15-29)30-16-12-9-13-17-30/h8-17,19,27-28,31,33-37,40-41H,6-7,18,20-26H2,1-5H3/t27-,28-,31+,33-,34?,35?,36?,37?,38+,39-/m1/s1.
What are the key properties of (3R,3aR,6S,8R,9R)-3-[(2R)-5,5-diphenylpent-4-en-2-yl]-8-ethyl-6-[(3S)-3-hydroxypentyl]-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-9-ol?
(3R,3aR,6S,8R,9R)-3-[(2R)-5,5-diphenylpent-4-en-2-yl]-8-ethyl-6-[(3S)-3-hydroxypentyl]-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-9-ol has a molecular weight of 556.88 g/mol, XLogP of 9.55, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6S,8R,9R)-3-[(2R)-5,5-diphenylpent-4-en-2-yl]-8-ethyl-6-[(3S)-3-hydroxypentyl]-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-9-ol is sourced from PubChem (CID 129126642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).