(8R,9S,13S,14S,17R)-2-(1-hydroxypropyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

C21H30O3 — CID 91251295

IUPAC(8R,9S,13S,14S,17R)-2-(1-hydroxypropyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESCCC(O)c1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](O)CC[C@@H]12
InChIInChI=1S/C21H30O3/c1-3-18(22)16-11-15-12(10-19(16)23)4-5-14-13(15)8-9-21(2)17(14)6-7-20(21)24/h10-11,13-14,17-18,20,22-24H,3-9H2,1-2H3/t13-,14+,17-,18?,20+,21-/m0/s1
InChIKeyPFHFMEBPIGMAMJ-DMAGUMRFSA-N
MW330.47 g/mol
LogP4.05
Rot. Bonds2

About (8R,9S,13S,14S,17R)-2-(1-hydroxypropyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

(8R,9S,13S,14S,17R)-2-(1-hydroxypropyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (PubChem CID 91251295) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is (8R,9S,13S,14S,17R)-2-(1-hydroxypropyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(8R,9S,13S,14S,17R)-2-(1-hydroxypropyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
PubChem CID91251295
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name(8R,9S,13S,14S,17R)-2-(1-hydroxypropyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESCCC(O)c1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](O)CC[C@@H]12
InChIInChI=1S/C21H30O3/c1-3-18(22)16-11-15-12(10-19(16)23)4-5-14-13(15)8-9-21(2)17(14)6-7-20(21)24/h10-11,13-14,17-18,20,22-24H,3-9H2,1-2H3/t13-,14+,17-,18?,20+,21-/m0/s1
InChIKeyPFHFMEBPIGMAMJ-DMAGUMRFSA-N
XLogP4.05
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (8R,9S,13S,14S,17R)-2-(1-hydroxypropyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol with MolForge

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Related Compounds

(4R,7S,8S,11S,12R,20R,21S,24S,25S,28R)-7,25-dimethylheptacyclo[15.11.0.03,15.04,12.07,11.020,28.021,25]octacosa-1(17),2,15-triene-8,24-diol
CID 11761880
(13S,17S)-2-(2-hydroxyethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 10425914
(8R,9S,13S,14S,17R)-2-butoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 70017600
(8R,9S,13R,14R,17S)-2-[(Z)-but-1-enyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 92988978
(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carbaldehyde
CID 57220834
1-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]ethanone
CID 11130838
(8R,9S,13S,14S,17R)-2-ethynyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 90823717
(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
(8S,9S,13R,14S,17S)-13-methyl-2-nitro-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 92980554
(13S,17S)-2-(2-fluoroethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 25023215
methane;(13S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 158649246

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S,17R)-2-(1-hydroxypropyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (8R,9S,13S,14S,17R)-2-(1-hydroxypropyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (CID 91251295) is (8R,9S,13S,14S,17R)-2-(1-hydroxypropyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (8R,9S,13S,14S,17R)-2-(1-hydroxypropyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (8R,9S,13S,14S,17R)-2-(1-hydroxypropyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is CCC(O)c1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](O)CC[C@@H]12.
What is the InChIKey of (8R,9S,13S,14S,17R)-2-(1-hydroxypropyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is PFHFMEBPIGMAMJ-DMAGUMRFSA-N. The full InChI is InChI=1S/C21H30O3/c1-3-18(22)16-11-15-12(10-19(16)23)4-5-14-13(15)8-9-21(2)17(14)6-7-20(21)24/h10-11,13-14,17-18,20,22-24H,3-9H2,1-2H3/t13-,14+,17-,18?,20+,21-/m0/s1.
What are the key properties of (8R,9S,13S,14S,17R)-2-(1-hydroxypropyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
(8R,9S,13S,14S,17R)-2-(1-hydroxypropyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 330.47 g/mol, XLogP of 4.05, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S,17R)-2-(1-hydroxypropyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 91251295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).