(3S,5S,6S,7S,11S,18R)-6-hydroxy-6-(hydroxymethyl)-7,11-dimethyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadeca-9,16-diene-18-carbonitrile

C22H27NO3 — CID 91303339

IUPAC(3S,5S,6S,7S,11S,18R)-6-hydroxy-6-(hydroxymethyl)-7,11-dimethyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadeca-9,16-diene-18-carbonitrile
SMILESC[C@]12CCC(=O)CC1=C[C@@H](C#N)C1C2=CC[C@@]2(C)C1C1C[C@@H]1[C@@]2(O)CO
InChIInChI=1S/C22H27NO3/c1-20-5-3-14(25)8-13(20)7-12(10-23)18-16(20)4-6-21(2)19(18)15-9-17(15)22(21,26)11-24/h4,7,12,15,17-19,24,26H,3,5-6,8-9,11H2,1-2H3/t12-,15?,17-,18?,19?,20-,21-,22-/m0/s1
InChIKeyZBOJALIZGHWDRY-UMIPBFMXSA-N
MW353.46 g/mol
LogP2.77
Rot. Bonds1

About (3S,5S,6S,7S,11S,18R)-6-hydroxy-6-(hydroxymethyl)-7,11-dimethyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadeca-9,16-diene-18-carbonitrile

(3S,5S,6S,7S,11S,18R)-6-hydroxy-6-(hydroxymethyl)-7,11-dimethyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadeca-9,16-diene-18-carbonitrile (PubChem CID 91303339) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is (3S,5S,6S,7S,11S,18R)-6-hydroxy-6-(hydroxymethyl)-7,11-dimethyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadeca-9,16-diene-18-carbonitrile.

Molecular Properties

Compound Name(3S,5S,6S,7S,11S,18R)-6-hydroxy-6-(hydroxymethyl)-7,11-dimethyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadeca-9,16-diene-18-carbonitrile
PubChem CID91303339
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name(3S,5S,6S,7S,11S,18R)-6-hydroxy-6-(hydroxymethyl)-7,11-dimethyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadeca-9,16-diene-18-carbonitrile
SMILESC[C@]12CCC(=O)CC1=C[C@@H](C#N)C1C2=CC[C@@]2(C)C1C1C[C@@H]1[C@@]2(O)CO
InChIInChI=1S/C22H27NO3/c1-20-5-3-14(25)8-13(20)7-12(10-23)18-16(20)4-6-21(2)19(18)15-9-17(15)22(21,26)11-24/h4,7,12,15,17-19,24,26H,3,5-6,8-9,11H2,1-2H3/t12-,15?,17-,18?,19?,20-,21-,22-/m0/s1
InChIKeyZBOJALIZGHWDRY-UMIPBFMXSA-N
XLogP2.77
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,5S,6S,7S,11S,18R)-6-hydroxy-6-(hydroxymethyl)-7,11-dimethyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadeca-9,16-diene-18-carbonitrile with MolForge

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Related Compounds

(10S,13S,16S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-phenyl-2,4,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 91575372
S-[(7R,10S,13S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,4,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl] ethanethioate
CID 90923031
(7R,8S,10S,13S,14S,17R)-10,13-dimethyl-7-prop-2-enylspiro[2,4,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 91532835
(3'S,4S,5'S,7'S,11'S,18'R)-18'-[(E)-methoxyiminomethyl]-2,2,7',11'-tetramethylspiro[1,3-dioxolane-4,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-9,15-diene]-14'-one
CID 58834269
(8S,10S,13S,14R,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 125034741
(10S,13S,17R)-17-hydroxy-7,10,13-trimethyl-17-propanoyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 159420741
[(3R,5S,7S,11S,18R)-18-cyano-7,11-dimethyl-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-9,15-dienyl]methyl methyl carbonate
CID 70316020
(7R,8R,10S,13S,14S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carbonitrile
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3-[(7R,8R,10S,13S,14S,17S)-17-hydroxy-7-methoxycarbonyl-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
CID 69266336
(14S,17R)-17-hydroxy-17-(1-hydroxyethenyl)-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 157026681
(6S,10R,13S,16R,17R)-17-hydroxy-17-(2-hydroxyacetyl)-6,10,13,16-tetramethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 53492197
(5S,8S,10S,13R,14R,17S)-17-hydroxy-10,13,17-trimethyl-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 125125635

Frequently Asked Questions

What is the IUPAC name of (3S,5S,6S,7S,11S,18R)-6-hydroxy-6-(hydroxymethyl)-7,11-dimethyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadeca-9,16-diene-18-carbonitrile?
The IUPAC name of (3S,5S,6S,7S,11S,18R)-6-hydroxy-6-(hydroxymethyl)-7,11-dimethyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadeca-9,16-diene-18-carbonitrile (CID 91303339) is (3S,5S,6S,7S,11S,18R)-6-hydroxy-6-(hydroxymethyl)-7,11-dimethyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadeca-9,16-diene-18-carbonitrile.
What is the SMILES notation for (3S,5S,6S,7S,11S,18R)-6-hydroxy-6-(hydroxymethyl)-7,11-dimethyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadeca-9,16-diene-18-carbonitrile?
The canonical SMILES for (3S,5S,6S,7S,11S,18R)-6-hydroxy-6-(hydroxymethyl)-7,11-dimethyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadeca-9,16-diene-18-carbonitrile is C[C@]12CCC(=O)CC1=C[C@@H](C#N)C1C2=CC[C@@]2(C)C1C1C[C@@H]1[C@@]2(O)CO.
What is the InChIKey of (3S,5S,6S,7S,11S,18R)-6-hydroxy-6-(hydroxymethyl)-7,11-dimethyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadeca-9,16-diene-18-carbonitrile?
The InChIKey is ZBOJALIZGHWDRY-UMIPBFMXSA-N. The full InChI is InChI=1S/C22H27NO3/c1-20-5-3-14(25)8-13(20)7-12(10-23)18-16(20)4-6-21(2)19(18)15-9-17(15)22(21,26)11-24/h4,7,12,15,17-19,24,26H,3,5-6,8-9,11H2,1-2H3/t12-,15?,17-,18?,19?,20-,21-,22-/m0/s1.
What are the key properties of (3S,5S,6S,7S,11S,18R)-6-hydroxy-6-(hydroxymethyl)-7,11-dimethyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadeca-9,16-diene-18-carbonitrile?
(3S,5S,6S,7S,11S,18R)-6-hydroxy-6-(hydroxymethyl)-7,11-dimethyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadeca-9,16-diene-18-carbonitrile has a molecular weight of 353.46 g/mol, XLogP of 2.77, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,6S,7S,11S,18R)-6-hydroxy-6-(hydroxymethyl)-7,11-dimethyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadeca-9,16-diene-18-carbonitrile is sourced from PubChem (CID 91303339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).