(8R,9S,13S,14S,17S)-4-(3-hydroxypropyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

C21H30O3 — CID 10592550

IUPAC(8R,9S,13S,14S,17S)-4-(3-hydroxypropyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12CC[C@@H]3c4ccc(O)c(CCCO)c4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIInChI=1S/C21H30O3/c1-21-11-10-15-13-6-8-19(23)17(3-2-12-22)14(13)4-5-16(15)18(21)7-9-20(21)24/h6,8,15-16,18,20,22-24H,2-5,7,9-12H2,1H3/t15-,16-,18+,20+,21+/m1/s1
InChIKeyKGJDINVSTHNVTB-WDMKGZBDSA-N
MW330.47 g/mol
LogP3.53
Rot. Bonds3

About (8R,9S,13S,14S,17S)-4-(3-hydroxypropyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

(8R,9S,13S,14S,17S)-4-(3-hydroxypropyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (PubChem CID 10592550) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is (8R,9S,13S,14S,17S)-4-(3-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,17S)-4-(3-hydroxypropyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
PubChem CID10592550
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name(8R,9S,13S,14S,17S)-4-(3-hydroxypropyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12CC[C@@H]3c4ccc(O)c(CCCO)c4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIInChI=1S/C21H30O3/c1-21-11-10-15-13-6-8-19(23)17(3-2-12-22)14(13)4-5-16(15)18(21)7-9-20(21)24/h6,8,15-16,18,20,22-24H,2-5,7,9-12H2,1H3/t15-,16-,18+,20+,21+/m1/s1
InChIKeyKGJDINVSTHNVTB-WDMKGZBDSA-N
XLogP3.53
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (8R,9S,13S,14S,17S)-4-(3-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

13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,4,17-triol
CID 1743
(8R,9R,13S,14S,17S)-4-bromo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 92534226
(13S,17S)-13-methyl-4-(trifluoromethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 135019011
(13S,17S)-13-methyl-4-(trideuteriomethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 71750084
(8R,9S,13S,14S,17S)-13-methyl-4-(trideuterio(113C)methoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 76973776
(8R,9S,13S,14S,17S)-4-bromo-3-(2-hydroxyethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 14334375
(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
(13S,17S)-4,13-dimethyl-3-prop-1-ynyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 145492736
(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

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S,17S)-4-(3-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,17S)-4-(3-hydroxypropyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (CID 10592550) is (8R,9S,13S,14S,17S)-4-(3-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,17S)-4-(3-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,17S)-4-(3-hydroxypropyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is C[C@]12CC[C@@H]3c4ccc(O)c(CCCO)c4CC[C@H]3[C@@H]1CC[C@@H]2O.
What is the InChIKey of (8R,9S,13S,14S,17S)-4-(3-hydroxypropyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is KGJDINVSTHNVTB-WDMKGZBDSA-N. The full InChI is InChI=1S/C21H30O3/c1-21-11-10-15-13-6-8-19(23)17(3-2-12-22)14(13)4-5-16(15)18(21)7-9-20(21)24/h6,8,15-16,18,20,22-24H,2-5,7,9-12H2,1H3/t15-,16-,18+,20+,21+/m1/s1.
What are the key properties of (8R,9S,13S,14S,17S)-4-(3-hydroxypropyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
(8R,9S,13S,14S,17S)-4-(3-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 3.53, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S,17S)-4-(3-hydroxypropyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 10592550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).