(2S,4aR,4bS,6aS,7R,10aS,10bS)-4a,6a-dimethyl-7-prop-1-en-2-yl-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11-tetradecahydrochrysen-2-ol

C23H36O — CID 167490602

IUPAC(2S,4aR,4bS,6aS,7R,10aS,10bS)-4a,6a-dimethyl-7-prop-1-en-2-yl-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11-tetradecahydrochrysen-2-ol
SMILESC=C(C)[C@H]1CCC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C23H36O/c1-15(2)19-6-5-7-20-18-9-8-16-14-17(24)10-12-22(16,3)21(18)11-13-23(19,20)4/h8,17-21,24H,1,5-7,9-14H2,2-4H3/t17-,18-,19+,20-,21-,22-,23+/m0/s1
InChIKeyMEPZLQIQNODYSQ-RJJCNJEVSA-N
MW328.54 g/mol
LogP5.89
Rot. Bonds1

About (2S,4aR,4bS,6aS,7R,10aS,10bS)-4a,6a-dimethyl-7-prop-1-en-2-yl-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11-tetradecahydrochrysen-2-ol

(2S,4aR,4bS,6aS,7R,10aS,10bS)-4a,6a-dimethyl-7-prop-1-en-2-yl-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11-tetradecahydrochrysen-2-ol (PubChem CID 167490602) has the molecular formula C23H36O and a molecular weight of 328.54 g/mol. Its IUPAC name is (2S,4aR,4bS,6aS,7R,10aS,10bS)-4a,6a-dimethyl-7-prop-1-en-2-yl-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11-tetradecahydrochrysen-2-ol.

Molecular Properties

Compound Name(2S,4aR,4bS,6aS,7R,10aS,10bS)-4a,6a-dimethyl-7-prop-1-en-2-yl-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11-tetradecahydrochrysen-2-ol
PubChem CID167490602
Molecular FormulaC23H36O
Molecular Weight328.54 g/mol
Exact Mass328.28
IUPAC Name(2S,4aR,4bS,6aS,7R,10aS,10bS)-4a,6a-dimethyl-7-prop-1-en-2-yl-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11-tetradecahydrochrysen-2-ol
SMILESC=C(C)[C@H]1CCC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C23H36O/c1-15(2)19-6-5-7-20-18-9-8-16-14-17(24)10-12-22(16,3)21(18)11-13-23(19,20)4/h8,17-21,24H,1,5-7,9-14H2,2-4H3/t17-,18-,19+,20-,21-,22-,23+/m0/s1
InChIKeyMEPZLQIQNODYSQ-RJJCNJEVSA-N
XLogP5.89
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.54
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S,4aR,4bS,6aS,7R,10aS,10bS)-4a,6a-dimethyl-7-prop-1-en-2-yl-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11-tetradecahydrochrysen-2-ol with MolForge

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Related Compounds

(9S,10R,14S,17R)-10,13-dimethyl-17-prop-1-en-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 145230579
(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-prop-1-en-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 10852787
1-[(3R,8R,9S,10R,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
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1-[(10R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
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1-[(3R,8R,9R,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 10686918
1-[(3S,13S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 148819576
(3S,10R,13S,17R)-17-but-2-en-2-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 54082788
actinium;1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 20593833
(3S,10R,13S)-17-ethanehydrazonoyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 51055592
(3S,8R,9R,10R,13R,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 163018791
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CID 11872753
(3R,8R,9S,10R,13R,14R,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 968809

Frequently Asked Questions

What is the IUPAC name of (2S,4aR,4bS,6aS,7R,10aS,10bS)-4a,6a-dimethyl-7-prop-1-en-2-yl-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11-tetradecahydrochrysen-2-ol?
The IUPAC name of (2S,4aR,4bS,6aS,7R,10aS,10bS)-4a,6a-dimethyl-7-prop-1-en-2-yl-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11-tetradecahydrochrysen-2-ol (CID 167490602) is (2S,4aR,4bS,6aS,7R,10aS,10bS)-4a,6a-dimethyl-7-prop-1-en-2-yl-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11-tetradecahydrochrysen-2-ol.
What is the SMILES notation for (2S,4aR,4bS,6aS,7R,10aS,10bS)-4a,6a-dimethyl-7-prop-1-en-2-yl-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11-tetradecahydrochrysen-2-ol?
The canonical SMILES for (2S,4aR,4bS,6aS,7R,10aS,10bS)-4a,6a-dimethyl-7-prop-1-en-2-yl-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11-tetradecahydrochrysen-2-ol is C=C(C)[C@H]1CCC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (2S,4aR,4bS,6aS,7R,10aS,10bS)-4a,6a-dimethyl-7-prop-1-en-2-yl-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11-tetradecahydrochrysen-2-ol?
The InChIKey is MEPZLQIQNODYSQ-RJJCNJEVSA-N. The full InChI is InChI=1S/C23H36O/c1-15(2)19-6-5-7-20-18-9-8-16-14-17(24)10-12-22(16,3)21(18)11-13-23(19,20)4/h8,17-21,24H,1,5-7,9-14H2,2-4H3/t17-,18-,19+,20-,21-,22-,23+/m0/s1.
What are the key properties of (2S,4aR,4bS,6aS,7R,10aS,10bS)-4a,6a-dimethyl-7-prop-1-en-2-yl-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11-tetradecahydrochrysen-2-ol?
(2S,4aR,4bS,6aS,7R,10aS,10bS)-4a,6a-dimethyl-7-prop-1-en-2-yl-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11-tetradecahydrochrysen-2-ol has a molecular weight of 328.54 g/mol, XLogP of 5.89, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,4bS,6aS,7R,10aS,10bS)-4a,6a-dimethyl-7-prop-1-en-2-yl-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11-tetradecahydrochrysen-2-ol is sourced from PubChem (CID 167490602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).