(8R,9S,13S,14S)-13-methyl-3-propyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol

C21H30O — CID 123235111

IUPAC(8R,9S,13S,14S)-13-methyl-3-propyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
SMILESCCCc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(O)CC[C@@H]12
InChIInChI=1S/C21H30O/c1-3-4-14-5-7-16-15(13-14)6-8-18-17(16)11-12-21(2)19(18)9-10-20(21)22/h5,7,13,17-20,22H,3-4,6,8-12H2,1-2H3/t17-,18-,19+,20?,21+/m1/s1
InChIKeyCKIZIXUIGWQUFE-BKUVARHGSA-N
MW298.47 g/mol
LogP4.86
Rot. Bonds2

About (8R,9S,13S,14S)-13-methyl-3-propyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol

(8R,9S,13S,14S)-13-methyl-3-propyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 123235111) has the molecular formula C21H30O and a molecular weight of 298.47 g/mol. Its IUPAC name is (8R,9S,13S,14S)-13-methyl-3-propyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(8R,9S,13S,14S)-13-methyl-3-propyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
PubChem CID123235111
Molecular FormulaC21H30O
Molecular Weight298.47 g/mol
Exact Mass298.23
IUPAC Name(8R,9S,13S,14S)-13-methyl-3-propyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
SMILESCCCc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(O)CC[C@@H]12
InChIInChI=1S/C21H30O/c1-3-4-14-5-7-16-15(13-14)6-8-18-17(16)11-12-21(2)19(18)9-10-20(21)22/h5,7,13,17-20,22H,3-4,6,8-12H2,1-2H3/t17-,18-,19+,20?,21+/m1/s1
InChIKeyCKIZIXUIGWQUFE-BKUVARHGSA-N
XLogP4.86
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.47
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (8R,9S,13S,14S)-13-methyl-3-propyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol with MolForge

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Related Compounds

(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
CID 66795326
(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
3-ethoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 18519592
(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
(8R,9S,13S,14S,17S)-3-butylperoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 91308824
(8S,13R,14R,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 59912580
(8R,9S,13R,14S,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 101235253
[(9S,14S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]boronic acid
CID 165392437
(8R,9S,13S,14S,17R)-3-(hydroxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 174381944
(8R,9S,13S,14S,17S)-3-(hydroxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 54272991

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S)-13-methyl-3-propyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
The IUPAC name of (8R,9S,13S,14S)-13-methyl-3-propyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol (CID 123235111) is (8R,9S,13S,14S)-13-methyl-3-propyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (8R,9S,13S,14S)-13-methyl-3-propyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (8R,9S,13S,14S)-13-methyl-3-propyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol is CCCc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(O)CC[C@@H]12.
What is the InChIKey of (8R,9S,13S,14S)-13-methyl-3-propyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
The InChIKey is CKIZIXUIGWQUFE-BKUVARHGSA-N. The full InChI is InChI=1S/C21H30O/c1-3-4-14-5-7-16-15(13-14)6-8-18-17(16)11-12-21(2)19(18)9-10-20(21)22/h5,7,13,17-20,22H,3-4,6,8-12H2,1-2H3/t17-,18-,19+,20?,21+/m1/s1.
What are the key properties of (8R,9S,13S,14S)-13-methyl-3-propyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
(8R,9S,13S,14S)-13-methyl-3-propyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol has a molecular weight of 298.47 g/mol, XLogP of 4.86, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S)-13-methyl-3-propyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 123235111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).