(3E)-13-methyl-3-propylidene-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol

C21H32O — CID 155752377

IUPAC(3E)-13-methyl-3-propylidene-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
SMILESCC/C=C1/C=C2CCC3C(CCC4(C)C(O)CCC34)C2CC1
InChIInChI=1S/C21H32O/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/h4,13,16-20,22H,3,5-12H2,1-2H3/b14-4+
InChIKeyBFFBXFGZJWRNRW-LNKIKWGQSA-N
MW300.49 g/mol
LogP5.26
Rot. Bonds1

About (3E)-13-methyl-3-propylidene-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol

(3E)-13-methyl-3-propylidene-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol (PubChem CID 155752377) has the molecular formula C21H32O and a molecular weight of 300.49 g/mol. Its IUPAC name is (3E)-13-methyl-3-propylidene-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(3E)-13-methyl-3-propylidene-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
PubChem CID155752377
Molecular FormulaC21H32O
Molecular Weight300.49 g/mol
Exact Mass300.25
IUPAC Name(3E)-13-methyl-3-propylidene-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
SMILESCC/C=C1/C=C2CCC3C(CCC4(C)C(O)CCC34)C2CC1
InChIInChI=1S/C21H32O/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/h4,13,16-20,22H,3,5-12H2,1-2H3/b14-4+
InChIKeyBFFBXFGZJWRNRW-LNKIKWGQSA-N
XLogP5.26
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.49
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(8R,9S,10S,13S,14S,17R)-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11875292
(8R,9S,10R,13S,14R,17R)-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 7048586
ethane;17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 157026706
(8R,9S,13S,14S,17S)-13-methyl-1,6,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 130324584
13-methyl-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 2825522
13-methyl-3-phenoxyimino-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 71438193
(2R)-17-hydroxy-2,13-dimethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 14170
(8R,9S,10R,13S,14S,17S)-17-hydroxy-2-methoxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 45376132
(8R,9S,10R,13S,14S,17S)-13-methyl-3-pyridin-2-yloxyimino-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 131880459
(8R,9S,13S,14S,17R)-13-methyl-1-methylidene-7,8,9,10,11,12,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 67689171
(8R,9S,10R,13S,14S,17S)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 149159696
13-methyl-17-pent-1-en-2-yl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 18459200

Frequently Asked Questions

What is the IUPAC name of (3E)-13-methyl-3-propylidene-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol?
The IUPAC name of (3E)-13-methyl-3-propylidene-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol (CID 155752377) is (3E)-13-methyl-3-propylidene-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (3E)-13-methyl-3-propylidene-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (3E)-13-methyl-3-propylidene-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol is CC/C=C1/C=C2CCC3C(CCC4(C)C(O)CCC34)C2CC1.
What is the InChIKey of (3E)-13-methyl-3-propylidene-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol?
The InChIKey is BFFBXFGZJWRNRW-LNKIKWGQSA-N. The full InChI is InChI=1S/C21H32O/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/h4,13,16-20,22H,3,5-12H2,1-2H3/b14-4+.
What are the key properties of (3E)-13-methyl-3-propylidene-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol?
(3E)-13-methyl-3-propylidene-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol has a molecular weight of 300.49 g/mol, XLogP of 5.26, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-13-methyl-3-propylidene-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 155752377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).