(1R,2R,11S,14S,15R,16R)-14-methylpentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,18-tetraene-7,15,16-triol

C20H24O3 — CID 22862139

IUPAC(1R,2R,11S,14S,15R,16R)-14-methylpentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,18-tetraene-7,15,16-triol
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@]13C=C[C@]2(O)[C@H](O)C3
InChIInChI=1S/C20H24O3/c1-18-7-6-15-14-4-3-13(21)10-12(14)2-5-16(15)19(18)8-9-20(18,23)17(22)11-19/h3-4,8-10,15-17,21-23H,2,5-7,11H2,1H3/t15-,16-,17-,18+,19+,20+/m1/s1
InChIKeyNVXUOXPUYATDPX-MUJBESKKSA-N
MW312.41 g/mol
LogP2.89
Rot. Bonds

About (1R,2R,11S,14S,15R,16R)-14-methylpentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,18-tetraene-7,15,16-triol

(1R,2R,11S,14S,15R,16R)-14-methylpentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,18-tetraene-7,15,16-triol (PubChem CID 22862139) has the molecular formula C20H24O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is (1R,2R,11S,14S,15R,16R)-14-methylpentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,18-tetraene-7,15,16-triol.

Molecular Properties

Compound Name(1R,2R,11S,14S,15R,16R)-14-methylpentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,18-tetraene-7,15,16-triol
PubChem CID22862139
Molecular FormulaC20H24O3
Molecular Weight312.41 g/mol
Exact Mass312.17
IUPAC Name(1R,2R,11S,14S,15R,16R)-14-methylpentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,18-tetraene-7,15,16-triol
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@]13C=C[C@]2(O)[C@H](O)C3
InChIInChI=1S/C20H24O3/c1-18-7-6-15-14-4-3-13(21)10-12(14)2-5-16(15)19(18)8-9-20(18,23)17(22)11-19/h3-4,8-10,15-17,21-23H,2,5-7,11H2,1H3/t15-,16-,17-,18+,19+,20+/m1/s1
InChIKeyNVXUOXPUYATDPX-MUJBESKKSA-N
XLogP2.89
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2R,11S,14S,15R,16R)-14-methylpentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,18-tetraene-7,15,16-triol with MolForge

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Related Compounds

(1R,2R,11S,14S,15R,16R)-14-methylpentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-triene-7,15,16-triol
CID 102601631
(1R,2R,11S,14S,15R,16S)-14-methylpentacyclo[14.2.2.01,14.02,11.05,10]icosa-5(10),6,8,17-tetraene-7,15-diol
CID 10335581
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 66795326
(8R,9S,13S,14R,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 54403267
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;hydrochloride
CID 69173401
methane;(13S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 158649246
(8S,9S,13S,14S,17Z)-17-hydrazinylidene-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 11893682
(8S,9R,13S,14S,17R)-13-methyl-6,7,8,9,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol
CID 162853071
(8R,9R,13S,14S,17Z)-17-hydrazinylidene-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 11893684
(8R,9S,13S,14R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;sulfuric acid
CID 162333996
13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 520471
(8S,9S,13S,14R,16R,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 7048596

Frequently Asked Questions

What is the IUPAC name of (1R,2R,11S,14S,15R,16R)-14-methylpentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,18-tetraene-7,15,16-triol?
The IUPAC name of (1R,2R,11S,14S,15R,16R)-14-methylpentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,18-tetraene-7,15,16-triol (CID 22862139) is (1R,2R,11S,14S,15R,16R)-14-methylpentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,18-tetraene-7,15,16-triol.
What is the SMILES notation for (1R,2R,11S,14S,15R,16R)-14-methylpentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,18-tetraene-7,15,16-triol?
The canonical SMILES for (1R,2R,11S,14S,15R,16R)-14-methylpentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,18-tetraene-7,15,16-triol is C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@]13C=C[C@]2(O)[C@H](O)C3.
What is the InChIKey of (1R,2R,11S,14S,15R,16R)-14-methylpentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,18-tetraene-7,15,16-triol?
The InChIKey is NVXUOXPUYATDPX-MUJBESKKSA-N. The full InChI is InChI=1S/C20H24O3/c1-18-7-6-15-14-4-3-13(21)10-12(14)2-5-16(15)19(18)8-9-20(18,23)17(22)11-19/h3-4,8-10,15-17,21-23H,2,5-7,11H2,1H3/t15-,16-,17-,18+,19+,20+/m1/s1.
What are the key properties of (1R,2R,11S,14S,15R,16R)-14-methylpentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,18-tetraene-7,15,16-triol?
(1R,2R,11S,14S,15R,16R)-14-methylpentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,18-tetraene-7,15,16-triol has a molecular weight of 312.41 g/mol, XLogP of 2.89, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,11S,14S,15R,16R)-14-methylpentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,18-tetraene-7,15,16-triol is sourced from PubChem (CID 22862139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).