(1R,2R,7S,10S,11R)-14-hydroxy-7,11-dimethylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-en-6-one

C20H28O2 — CID 141110169

IUPAC(1R,2R,7S,10S,11R)-14-hydroxy-7,11-dimethylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-en-6-one
SMILESC[C@]12CCC(O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)C3CC3[C@@H]12
InChIInChI=1S/C20H28O2/c1-19-7-5-12(21)9-11(19)3-4-13-16(19)6-8-20(2)17(13)14-10-15(14)18(20)22/h3,12-17,21H,4-10H2,1-2H3/t12?,13-,14?,15?,16+,17-,19+,20+/m1/s1
InChIKeyAXAHTJKCKWRAAM-SALMSMIWSA-N
MW300.44 g/mol
LogP3.74
Rot. Bonds

About (1R,2R,7S,10S,11R)-14-hydroxy-7,11-dimethylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-en-6-one

(1R,2R,7S,10S,11R)-14-hydroxy-7,11-dimethylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-en-6-one (PubChem CID 141110169) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is (1R,2R,7S,10S,11R)-14-hydroxy-7,11-dimethylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-en-6-one.

Molecular Properties

Compound Name(1R,2R,7S,10S,11R)-14-hydroxy-7,11-dimethylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-en-6-one
PubChem CID141110169
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name(1R,2R,7S,10S,11R)-14-hydroxy-7,11-dimethylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-en-6-one
SMILESC[C@]12CCC(O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)C3CC3[C@@H]12
InChIInChI=1S/C20H28O2/c1-19-7-5-12(21)9-11(19)3-4-13-16(19)6-8-20(2)17(13)14-10-15(14)18(20)22/h3,12-17,21H,4-10H2,1-2H3/t12?,13-,14?,15?,16+,17-,19+,20+/m1/s1
InChIKeyAXAHTJKCKWRAAM-SALMSMIWSA-N
XLogP3.74
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S,8S,9S,10R,13S,14R,16R)-3,16-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 162918626
(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,15,17-triol
CID 21121805
(3S,8S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 23968375
(10R,13S)-16-[(dimethylamino)methyl]-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 51055752
(3R,8R,9S,10R,13S,14S,16S)-16-[(dimethylamino)methyl]-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 99575431
(3S,8R,9S,10R,13S,14S,16S)-3-hydroxy-10,13-dimethyl-16-(1-methylpyrrolidin-1-ium-1-yl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 11071118
(3S,9S,13S,14S,17Z)-17-ethylidene-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-16-one
CID 145498725
(3S,8R,9S,10R,13S,14R,15R,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-15-carbonitrile
CID 14234134
(3R,10R,13S,16S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16,17-triol
CID 53481647
(3S,8R,9S,10R,13S,14S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
CID 118453840
(3S,8R,9S,10R,13S,14S,16S,17R)-17-amino-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
CID 24833712
(3S,8S,9R,10R,13S,14R,17R)-17-amino-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 7235978

Frequently Asked Questions

What is the IUPAC name of (1R,2R,7S,10S,11R)-14-hydroxy-7,11-dimethylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-en-6-one?
The IUPAC name of (1R,2R,7S,10S,11R)-14-hydroxy-7,11-dimethylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-en-6-one (CID 141110169) is (1R,2R,7S,10S,11R)-14-hydroxy-7,11-dimethylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-en-6-one.
What is the SMILES notation for (1R,2R,7S,10S,11R)-14-hydroxy-7,11-dimethylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-en-6-one?
The canonical SMILES for (1R,2R,7S,10S,11R)-14-hydroxy-7,11-dimethylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-en-6-one is C[C@]12CCC(O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)C3CC3[C@@H]12.
What is the InChIKey of (1R,2R,7S,10S,11R)-14-hydroxy-7,11-dimethylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-en-6-one?
The InChIKey is AXAHTJKCKWRAAM-SALMSMIWSA-N. The full InChI is InChI=1S/C20H28O2/c1-19-7-5-12(21)9-11(19)3-4-13-16(19)6-8-20(2)17(13)14-10-15(14)18(20)22/h3,12-17,21H,4-10H2,1-2H3/t12?,13-,14?,15?,16+,17-,19+,20+/m1/s1.
What are the key properties of (1R,2R,7S,10S,11R)-14-hydroxy-7,11-dimethylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-en-6-one?
(1R,2R,7S,10S,11R)-14-hydroxy-7,11-dimethylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-en-6-one has a molecular weight of 300.44 g/mol, XLogP of 3.74, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,7S,10S,11R)-14-hydroxy-7,11-dimethylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-en-6-one is sourced from PubChem (CID 141110169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).