(13R)-17-hydroxy-17-[(Z)-3-hydroxyprop-1-enyl]-13-methylspiro[2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-16,1'-cyclopropane]-3-one

C23H32O3 — CID 70992356

IUPAC(13R)-17-hydroxy-17-[(Z)-3-hydroxyprop-1-enyl]-13-methylspiro[2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-16,1'-cyclopropane]-3-one
SMILESC[C@@]12CCC3C4CCC(=O)C=C4CCC3C1CC1(CC1)C2(O)/C=C\CO
InChIInChI=1S/C23H32O3/c1-21-9-7-18-17-6-4-16(25)13-15(17)3-5-19(18)20(21)14-22(10-11-22)23(21,26)8-2-12-24/h2,8,13,17-20,24,26H,3-7,9-12,14H2,1H3/b8-2-/t17?,18?,19?,20?,21-,23?/m1/s1
InChIKeyGCMQKOREIHVTHB-AWYANJKOSA-N
MW356.51 g/mol
LogP3.80
Rot. Bonds2

About (13R)-17-hydroxy-17-[(Z)-3-hydroxyprop-1-enyl]-13-methylspiro[2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-16,1'-cyclopropane]-3-one

(13R)-17-hydroxy-17-[(Z)-3-hydroxyprop-1-enyl]-13-methylspiro[2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-16,1'-cyclopropane]-3-one (PubChem CID 70992356) has the molecular formula C23H32O3 and a molecular weight of 356.51 g/mol. Its IUPAC name is (13R)-17-hydroxy-17-[(Z)-3-hydroxyprop-1-enyl]-13-methylspiro[2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-16,1'-cyclopropane]-3-one.

Molecular Properties

Compound Name(13R)-17-hydroxy-17-[(Z)-3-hydroxyprop-1-enyl]-13-methylspiro[2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-16,1'-cyclopropane]-3-one
PubChem CID70992356
Molecular FormulaC23H32O3
Molecular Weight356.51 g/mol
Exact Mass356.24
IUPAC Name(13R)-17-hydroxy-17-[(Z)-3-hydroxyprop-1-enyl]-13-methylspiro[2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-16,1'-cyclopropane]-3-one
SMILESC[C@@]12CCC3C4CCC(=O)C=C4CCC3C1CC1(CC1)C2(O)/C=C\CO
InChIInChI=1S/C23H32O3/c1-21-9-7-18-17-6-4-16(25)13-15(17)3-5-19(18)20(21)14-22(10-11-22)23(21,26)8-2-12-24/h2,8,13,17-20,24,26H,3-7,9-12,14H2,1H3/b8-2-/t17?,18?,19?,20?,21-,23?/m1/s1
InChIKeyGCMQKOREIHVTHB-AWYANJKOSA-N
XLogP3.80
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(6S,7S)-6-hydroxy-6-(3-hydroxyprop-1-enyl)-7-methylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-en-14-one
CID 123521287
(10R,13S,17R)-13-ethyl-17-hydroxy-17-[(Z)-3-hydroxyprop-1-enyl]-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 59617862
(8R,9S,10R,13S,14S,17S)-17-ethyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 5858
(17R)-17-ethyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 6432525
(8R,9S,10R,13S,14S,17R)-17-[(2R)-but-3-en-2-yl]-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 56840829
(8R,9S,10R,13S,14R,17R)-17-acetyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 124903834
(8R,9R,10R,13S,14R)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 6545378
(8S,9R,10S,13R,14R)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 7213685
(8R,9S,10R,13S,14R,17S)-17-hydroxy-17-[4-[(8S,9S,10S,13S,14S,17R)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]buta-1,3-diynyl]-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 125125214
17-ethynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 4536
2-[(8R,9S,10R,14S,17R)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]acetonitrile
CID 67799095
(8R,9S,10R,13S,14S,17R)-13-methyl-3-oxo-17-prop-2-enyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile
CID 25123625

Frequently Asked Questions

What is the IUPAC name of (13R)-17-hydroxy-17-[(Z)-3-hydroxyprop-1-enyl]-13-methylspiro[2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-16,1'-cyclopropane]-3-one?
The IUPAC name of (13R)-17-hydroxy-17-[(Z)-3-hydroxyprop-1-enyl]-13-methylspiro[2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-16,1'-cyclopropane]-3-one (CID 70992356) is (13R)-17-hydroxy-17-[(Z)-3-hydroxyprop-1-enyl]-13-methylspiro[2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-16,1'-cyclopropane]-3-one.
What is the SMILES notation for (13R)-17-hydroxy-17-[(Z)-3-hydroxyprop-1-enyl]-13-methylspiro[2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-16,1'-cyclopropane]-3-one?
The canonical SMILES for (13R)-17-hydroxy-17-[(Z)-3-hydroxyprop-1-enyl]-13-methylspiro[2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-16,1'-cyclopropane]-3-one is C[C@@]12CCC3C4CCC(=O)C=C4CCC3C1CC1(CC1)C2(O)/C=C\CO.
What is the InChIKey of (13R)-17-hydroxy-17-[(Z)-3-hydroxyprop-1-enyl]-13-methylspiro[2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-16,1'-cyclopropane]-3-one?
The InChIKey is GCMQKOREIHVTHB-AWYANJKOSA-N. The full InChI is InChI=1S/C23H32O3/c1-21-9-7-18-17-6-4-16(25)13-15(17)3-5-19(18)20(21)14-22(10-11-22)23(21,26)8-2-12-24/h2,8,13,17-20,24,26H,3-7,9-12,14H2,1H3/b8-2-/t17?,18?,19?,20?,21-,23?/m1/s1.
What are the key properties of (13R)-17-hydroxy-17-[(Z)-3-hydroxyprop-1-enyl]-13-methylspiro[2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-16,1'-cyclopropane]-3-one?
(13R)-17-hydroxy-17-[(Z)-3-hydroxyprop-1-enyl]-13-methylspiro[2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-16,1'-cyclopropane]-3-one has a molecular weight of 356.51 g/mol, XLogP of 3.80, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (13R)-17-hydroxy-17-[(Z)-3-hydroxyprop-1-enyl]-13-methylspiro[2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-16,1'-cyclopropane]-3-one is sourced from PubChem (CID 70992356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).