(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

C24H34O2 — CID 67546891

IUPAC(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
SMILESC=CC[C@]1(O)[C@H]2C[C@H]2[C@H]2[C@@H]3CC=C4C=C(OC)CC[C@@H]4[C@H]3CC[C@@]21CC
InChIInChI=1S/C24H34O2/c1-4-11-24(25)21-14-20(21)22-19-8-6-15-13-16(26-3)7-9-17(15)18(19)10-12-23(22,24)5-2/h4,6,13,17-22,25H,1,5,7-12,14H2,2-3H3/t17-,18+,19+,20+,21-,22+,23-,24-/m0/s1
InChIKeyBVAAOZYWLPGCOF-UKWHWBIXSA-N
MW354.53 g/mol
LogP5.25
Rot. Bonds4

About (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

(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 (PubChem CID 67546891) has the molecular formula C24H34O2 and a molecular weight of 354.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67546891
Molecular FormulaC24H34O2
Molecular Weight354.53 g/mol
Exact Mass354.26
IUPAC Name(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
SMILESC=CC[C@]1(O)[C@H]2C[C@H]2[C@H]2[C@@H]3CC=C4C=C(OC)CC[C@@H]4[C@H]3CC[C@@]21CC
InChIInChI=1S/C24H34O2/c1-4-11-24(25)21-14-20(21)22-19-8-6-15-13-16(26-3)7-9-17(15)18(19)10-12-23(22,24)5-2/h4,6,13,17-22,25H,1,5,7-12,14H2,2-3H3/t17-,18+,19+,20+,21-,22+,23-,24-/m0/s1
InChIKeyBVAAOZYWLPGCOF-UKWHWBIXSA-N
XLogP5.25
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.53
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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)-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,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,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
1-[(8R,9S,10R,13S,14S,16R,17S)-16-ethyl-3-methoxy-13-methyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone
CID 10937244
(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
[(10R,13S)-3-methoxy-13-methyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 142104907
(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
[(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
[(8R,9S,10R,13S,14S,17R)-17-acetyl-3-methoxy-13-methyl-16-methylidene-1,2,7,8,9,10,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 155426709
3-ethoxy-13-ethyl-11,17-dimethyl-17-nitroso-1,2,7,8,9,10,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-ol
CID 166716148

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CC[C@]1(O)[C@H]2C[C@H]2[C@H]2[C@@H]3CC=C4C=C(OC)CC[C@@H]4[C@H]3CC[C@@]21CC.
What is the InChIKey of (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?
The InChIKey is BVAAOZYWLPGCOF-UKWHWBIXSA-N. The full InChI is InChI=1S/C24H34O2/c1-4-11-24(25)21-14-20(21)22-19-8-6-15-13-16(26-3)7-9-17(15)18(19)10-12-23(22,24)5-2/h4,6,13,17-22,25H,1,5,7-12,14H2,2-3H3/t17-,18+,19+,20+,21-,22+,23-,24-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 354.53 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67546891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).