(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

C21H26O2 — CID 10335581

IUPAC(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
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@]13C=C[C@H](CC3)[C@H]2O
InChIInChI=1S/C21H26O2/c1-20-9-8-17-16-4-3-15(22)12-14(16)2-5-18(17)21(20)10-6-13(7-11-21)19(20)23/h3-4,6,10,12-13,17-19,22-23H,2,5,7-9,11H2,1H3/t13-,17-,18-,19-,20-,21+/m1/s1
InChIKeyTYRRGYCBIYKBPN-MFGAOICXSA-N
MW310.44 g/mol
LogP4.17
Rot. Bonds

About (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

(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 (PubChem CID 10335581) has the molecular formula C21H26O2 and a molecular weight of 310.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10335581
Molecular FormulaC21H26O2
Molecular Weight310.44 g/mol
Exact Mass310.19
IUPAC Name(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
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@]13C=C[C@H](CC3)[C@H]2O
InChIInChI=1S/C21H26O2/c1-20-9-8-17-16-4-3-15(22)12-14(16)2-5-18(17)21(20)10-6-13(7-11-21)19(20)23/h3-4,6,10,12-13,17-19,22-23H,2,5,7-9,11H2,1H3/t13-,17-,18-,19-,20-,21+/m1/s1
InChIKeyTYRRGYCBIYKBPN-MFGAOICXSA-N
XLogP4.17
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (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 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),6,8,18-tetraene-7,15,16-triol
CID 22862139
(8R,9S,13S,14S,16S,17S)-17-amino-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16-diol
CID 57225679
(13S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 5317223
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
(8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 71311007
(17S)-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 6432311
(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
16-chloro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 54569009
(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@]13C=C[C@H](CC3)[C@H]2O.
What is the InChIKey of (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?
The InChIKey is TYRRGYCBIYKBPN-MFGAOICXSA-N. The full InChI is InChI=1S/C21H26O2/c1-20-9-8-17-16-4-3-15(22)12-14(16)2-5-18(17)21(20)10-6-13(7-11-21)19(20)23/h3-4,6,10,12-13,17-19,22-23H,2,5,7-9,11H2,1H3/t13-,17-,18-,19-,20-,21+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 310.44 g/mol, XLogP of 4.17, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10335581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).