(3S,5S,6S,7S,11R)-7-ethyl-14-methyl-6-prop-2-enylpentacyclo[8.8.0.02,7.03,5.011,16]octadeca-14,16-dien-6-ol

C24H34O — CID 59592640

IUPAC(3S,5S,6S,7S,11R)-7-ethyl-14-methyl-6-prop-2-enylpentacyclo[8.8.0.02,7.03,5.011,16]octadeca-14,16-dien-6-ol
SMILESC=CC[C@]1(O)[C@H]2C[C@H]2C2C3CC=C4C=C(C)CC[C@@H]4C3CC[C@@]21CC
InChIInChI=1S/C24H34O/c1-4-11-24(25)21-14-20(21)22-19-9-7-16-13-15(3)6-8-17(16)18(19)10-12-23(22,24)5-2/h4,7,13,17-22,25H,1,5-6,8-12,14H2,2-3H3/t17-,18?,19?,20+,21-,22?,23-,24-/m0/s1
InChIKeyHZQNMVSRQWQGKZ-RFEJRSBKSA-N
MW338.54 g/mol
LogP5.67
Rot. Bonds3

About (3S,5S,6S,7S,11R)-7-ethyl-14-methyl-6-prop-2-enylpentacyclo[8.8.0.02,7.03,5.011,16]octadeca-14,16-dien-6-ol

(3S,5S,6S,7S,11R)-7-ethyl-14-methyl-6-prop-2-enylpentacyclo[8.8.0.02,7.03,5.011,16]octadeca-14,16-dien-6-ol (PubChem CID 59592640) has the molecular formula C24H34O and a molecular weight of 338.54 g/mol. Its IUPAC name is (3S,5S,6S,7S,11R)-7-ethyl-14-methyl-6-prop-2-enylpentacyclo[8.8.0.02,7.03,5.011,16]octadeca-14,16-dien-6-ol.

Molecular Properties

Compound Name(3S,5S,6S,7S,11R)-7-ethyl-14-methyl-6-prop-2-enylpentacyclo[8.8.0.02,7.03,5.011,16]octadeca-14,16-dien-6-ol
PubChem CID59592640
Molecular FormulaC24H34O
Molecular Weight338.54 g/mol
Exact Mass338.26
IUPAC Name(3S,5S,6S,7S,11R)-7-ethyl-14-methyl-6-prop-2-enylpentacyclo[8.8.0.02,7.03,5.011,16]octadeca-14,16-dien-6-ol
SMILESC=CC[C@]1(O)[C@H]2C[C@H]2C2C3CC=C4C=C(C)CC[C@@H]4C3CC[C@@]21CC
InChIInChI=1S/C24H34O/c1-4-11-24(25)21-14-20(21)22-19-9-7-16-13-15(3)6-8-17(16)18(19)10-12-23(22,24)5-2/h4,7,13,17-22,25H,1,5-6,8-12,14H2,2-3H3/t17-,18?,19?,20+,21-,22?,23-,24-/m0/s1
InChIKeyHZQNMVSRQWQGKZ-RFEJRSBKSA-N
XLogP5.67
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.54
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3S,5S,6S,7S,11R)-7-ethyl-14-methyl-6-prop-2-enylpentacyclo[8.8.0.02,7.03,5.011,16]octadeca-14,16-dien-6-ol with MolForge

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Related Compounds

(1R,2R,3S,5S,6S,7S,10S,11R)-7-ethyl-14-methoxy-6-prop-2-enylpentacyclo[8.8.0.02,7.03,5.011,16]octadeca-14,16-dien-6-ol
CID 67546891
(3S,5S,7S,11R)-6-(hydroxymethyl)-14-methoxy-7-methylpentacyclo[8.8.0.02,7.03,5.011,16]octadeca-14,16-dien-6-ol
CID 163463661
(8R,13S,17R)-13-ethyl-17-ethynyl-3-methoxy-16-methylidene-1,2,7,8,9,10,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-ol
CID 118982456
(8R,13S)-13-ethyl-17-ethynyl-3-methoxy-16-methylidene-1,2,7,8,9,10,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-ol
CID 118946178
(8R,9S,10R,14S,17R)-13-ethyl-17-ethynyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 88844217
(8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-3-methoxy-2,7,8,9,10,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 88641931
3-[(1R,2S,3R,5R,6S,7S,10S,11R,18R)-7-ethyl-6-hydroxy-18-methyl-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-enyl]propanoic acid
CID 68779015
7'-prop-2-enylspiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-14'-one
CID 89172743
(13S,17R)-3-ethoxy-13-ethyl-17-ethynyl-17-prop-1-en-2-yloxy-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene
CID 121231015
[(Z)-2-[(1R,2S,3S,5S,6R,7S,10S,11R,18S)-18-ethenyl-7-ethyl-6-hydroxy-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-enyl]ethenyl] hydrogen carbonate
CID 89075197
(1R,2R,3R,5S,6S,7S,10S,11R,14Z)-7-ethyl-14-hydroxyimino-6-methylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene-6-carbonitrile
CID 87622623
4-[(1aS)-5a-ethyl-6-hydroxy-6-[(Z)-3-hydroxyprop-1-enyl]-2-methyl-1,1a,1b,2,3,4,5,6a-octahydrocyclopropa[a]inden-3-yl]-3-propan-2-ylcyclohex-2-en-1-one
CID 70995919

Frequently Asked Questions

What is the IUPAC name of (3S,5S,6S,7S,11R)-7-ethyl-14-methyl-6-prop-2-enylpentacyclo[8.8.0.02,7.03,5.011,16]octadeca-14,16-dien-6-ol?
The IUPAC name of (3S,5S,6S,7S,11R)-7-ethyl-14-methyl-6-prop-2-enylpentacyclo[8.8.0.02,7.03,5.011,16]octadeca-14,16-dien-6-ol (CID 59592640) is (3S,5S,6S,7S,11R)-7-ethyl-14-methyl-6-prop-2-enylpentacyclo[8.8.0.02,7.03,5.011,16]octadeca-14,16-dien-6-ol.
What is the SMILES notation for (3S,5S,6S,7S,11R)-7-ethyl-14-methyl-6-prop-2-enylpentacyclo[8.8.0.02,7.03,5.011,16]octadeca-14,16-dien-6-ol?
The canonical SMILES for (3S,5S,6S,7S,11R)-7-ethyl-14-methyl-6-prop-2-enylpentacyclo[8.8.0.02,7.03,5.011,16]octadeca-14,16-dien-6-ol is C=CC[C@]1(O)[C@H]2C[C@H]2C2C3CC=C4C=C(C)CC[C@@H]4C3CC[C@@]21CC.
What is the InChIKey of (3S,5S,6S,7S,11R)-7-ethyl-14-methyl-6-prop-2-enylpentacyclo[8.8.0.02,7.03,5.011,16]octadeca-14,16-dien-6-ol?
The InChIKey is HZQNMVSRQWQGKZ-RFEJRSBKSA-N. The full InChI is InChI=1S/C24H34O/c1-4-11-24(25)21-14-20(21)22-19-9-7-16-13-15(3)6-8-17(16)18(19)10-12-23(22,24)5-2/h4,7,13,17-22,25H,1,5-6,8-12,14H2,2-3H3/t17-,18?,19?,20+,21-,22?,23-,24-/m0/s1.
What are the key properties of (3S,5S,6S,7S,11R)-7-ethyl-14-methyl-6-prop-2-enylpentacyclo[8.8.0.02,7.03,5.011,16]octadeca-14,16-dien-6-ol?
(3S,5S,6S,7S,11R)-7-ethyl-14-methyl-6-prop-2-enylpentacyclo[8.8.0.02,7.03,5.011,16]octadeca-14,16-dien-6-ol has a molecular weight of 338.54 g/mol, XLogP of 5.67, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,6S,7S,11R)-7-ethyl-14-methyl-6-prop-2-enylpentacyclo[8.8.0.02,7.03,5.011,16]octadeca-14,16-dien-6-ol is sourced from PubChem (CID 59592640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).