(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

C21H30O3 — CID 163463661

IUPAC(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
SMILESCOC1=CC2=CCC3C(CC[C@@]4(C)C3[C@@H]3C[C@@H]3C4(O)CO)[C@H]2CC1
InChIInChI=1S/C21H30O3/c1-20-8-7-15-14-6-4-13(24-2)9-12(14)3-5-16(15)19(20)17-10-18(17)21(20,23)11-22/h3,9,14-19,22-23H,4-8,10-11H2,1-2H3/t14-,15?,16?,17+,18-,19?,20-,21?/m0/s1
InChIKeyBQRUUQBWTARYGZ-DJELLCMBSA-N
MW330.47 g/mol
LogP3.28
Rot. Bonds2

About (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

(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 (PubChem CID 163463661) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163463661
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name(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
SMILESCOC1=CC2=CCC3C(CC[C@@]4(C)C3[C@@H]3C[C@@H]3C4(O)CO)[C@H]2CC1
InChIInChI=1S/C21H30O3/c1-20-8-7-15-14-6-4-13(24-2)9-12(14)3-5-16(15)19(20)17-10-18(17)21(20,23)11-22/h3,9,14-19,22-23H,4-8,10-11H2,1-2H3/t14-,15?,16?,17+,18-,19?,20-,21?/m0/s1
InChIKeyBQRUUQBWTARYGZ-DJELLCMBSA-N
XLogP3.28
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (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 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
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
(15S)-3-methoxy-13,15-dimethylspiro[2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one
CID 143827899
[(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
(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
[(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
(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
(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
[(8R,9S,10R,13R,14R,17R)-3-ethoxy-13,17-dimethyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 125124475
1-[(2S)-7'-methylspiro[oxolane-2,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-14,16-diene]-14'-yl]pyrrolidine
CID 70995961
(6S,7S)-6-hydroxy-6-[(Z)-3-hydroxyprop-1-enyl]-7-methylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-en-14-one;(6'S,7'S)-6'-[(Z)-3-hydroxyprop-1-enyl]-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-ene]-6'-ol
CID 158947290

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COC1=CC2=CCC3C(CC[C@@]4(C)C3[C@@H]3C[C@@H]3C4(O)CO)[C@H]2CC1.
What is the InChIKey of (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?
The InChIKey is BQRUUQBWTARYGZ-DJELLCMBSA-N. The full InChI is InChI=1S/C21H30O3/c1-20-8-7-15-14-6-4-13(24-2)9-12(14)3-5-16(15)19(20)17-10-18(17)21(20,23)11-22/h3,9,14-19,22-23H,4-8,10-11H2,1-2H3/t14-,15?,16?,17+,18-,19?,20-,21?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 330.47 g/mol, XLogP of 3.28, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163463661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).