(2Z,8R,9S,10R,13S,14S,17R)-17-hydroxy-2-(hydroxymethylidene)-10,13-dimethyl-17-(pyridin-2-ylmethyl)-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

C26H33NO3 — CID 118730069

IUPAC(2Z,8R,9S,10R,13S,14S,17R)-17-hydroxy-2-(hydroxymethylidene)-10,13-dimethyl-17-(pyridin-2-ylmethyl)-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12C/C(=C/O)C(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)Cc1ccccn1
InChIInChI=1S/C26H33NO3/c1-24-14-17(16-28)23(29)13-18(24)6-7-20-21(24)8-10-25(2)22(20)9-11-26(25,30)15-19-5-3-4-12-27-19/h3-5,12-13,16,20-22,28,30H,6-11,14-15H2,1-2H3/b17-16-/t20-,21+,22+,24+,25+,26-/m1/s1
InChIKeyPPTWJDLEKRSAMQ-CPCNJFITSA-N
MW407.55 g/mol
LogP4.94
Rot. Bonds2

About (2Z,8R,9S,10R,13S,14S,17R)-17-hydroxy-2-(hydroxymethylidene)-10,13-dimethyl-17-(pyridin-2-ylmethyl)-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

(2Z,8R,9S,10R,13S,14S,17R)-17-hydroxy-2-(hydroxymethylidene)-10,13-dimethyl-17-(pyridin-2-ylmethyl)-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 118730069) has the molecular formula C26H33NO3 and a molecular weight of 407.55 g/mol. Its IUPAC name is (2Z,8R,9S,10R,13S,14S,17R)-17-hydroxy-2-(hydroxymethylidene)-10,13-dimethyl-17-(pyridin-2-ylmethyl)-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(2Z,8R,9S,10R,13S,14S,17R)-17-hydroxy-2-(hydroxymethylidene)-10,13-dimethyl-17-(pyridin-2-ylmethyl)-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID118730069
Molecular FormulaC26H33NO3
Molecular Weight407.55 g/mol
Exact Mass407.25
IUPAC Name(2Z,8R,9S,10R,13S,14S,17R)-17-hydroxy-2-(hydroxymethylidene)-10,13-dimethyl-17-(pyridin-2-ylmethyl)-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12C/C(=C/O)C(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)Cc1ccccn1
InChIInChI=1S/C26H33NO3/c1-24-14-17(16-28)23(29)13-18(24)6-7-20-21(24)8-10-25(2)22(20)9-11-26(25,30)15-19-5-3-4-12-27-19/h3-5,12-13,16,20-22,28,30H,6-11,14-15H2,1-2H3/b17-16-/t20-,21+,22+,24+,25+,26-/m1/s1
InChIKeyPPTWJDLEKRSAMQ-CPCNJFITSA-N
XLogP4.94
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.55
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2Z,8R,9S,10R,13S,14S,17R)-17-hydroxy-2-(hydroxymethylidene)-10,13-dimethyl-17-(pyridin-2-ylmethyl)-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(3S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(pyridin-2-ylmethyl)-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 66574395
(13S,17R)-13-methyl-17-(pyridin-2-ylmethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 58650868
(8S,9R,10R,13S,14R,17R)-17-hydroxy-10,13-dimethyl-17-prop-2-enyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 125027786
(8S,9S,10S,13S,14R,17S)-17-hydroxy-10,13,17-trimethyl-2-methylidene-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 7213717
methyl 2-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]acetate
CID 70368355
(8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-17-propyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 172874037
2-(2,2-dimethylpropylidene)-10,13-dimethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 91350932
2-[(8S,9S,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]acetonitrile
CID 11914685
(8R,9S,10R,13S,14S,17S)-17-hydroxy-17-(4-iodobutyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 18396884
methyl 3-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoate
CID 57181900
(2Z,10R,13S,17S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(hydroxymethylidene)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide
CID 66549442
(8R,9S,10R,13S,14S,16E)-10,13-dimethyl-16-(pyridin-2-ylmethylidene)-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 139065402

Frequently Asked Questions

What is the IUPAC name of (2Z,8R,9S,10R,13S,14S,17R)-17-hydroxy-2-(hydroxymethylidene)-10,13-dimethyl-17-(pyridin-2-ylmethyl)-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (2Z,8R,9S,10R,13S,14S,17R)-17-hydroxy-2-(hydroxymethylidene)-10,13-dimethyl-17-(pyridin-2-ylmethyl)-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 118730069) is (2Z,8R,9S,10R,13S,14S,17R)-17-hydroxy-2-(hydroxymethylidene)-10,13-dimethyl-17-(pyridin-2-ylmethyl)-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (2Z,8R,9S,10R,13S,14S,17R)-17-hydroxy-2-(hydroxymethylidene)-10,13-dimethyl-17-(pyridin-2-ylmethyl)-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (2Z,8R,9S,10R,13S,14S,17R)-17-hydroxy-2-(hydroxymethylidene)-10,13-dimethyl-17-(pyridin-2-ylmethyl)-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is C[C@]12C/C(=C/O)C(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)Cc1ccccn1.
What is the InChIKey of (2Z,8R,9S,10R,13S,14S,17R)-17-hydroxy-2-(hydroxymethylidene)-10,13-dimethyl-17-(pyridin-2-ylmethyl)-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is PPTWJDLEKRSAMQ-CPCNJFITSA-N. The full InChI is InChI=1S/C26H33NO3/c1-24-14-17(16-28)23(29)13-18(24)6-7-20-21(24)8-10-25(2)22(20)9-11-26(25,30)15-19-5-3-4-12-27-19/h3-5,12-13,16,20-22,28,30H,6-11,14-15H2,1-2H3/b17-16-/t20-,21+,22+,24+,25+,26-/m1/s1.
What are the key properties of (2Z,8R,9S,10R,13S,14S,17R)-17-hydroxy-2-(hydroxymethylidene)-10,13-dimethyl-17-(pyridin-2-ylmethyl)-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
(2Z,8R,9S,10R,13S,14S,17R)-17-hydroxy-2-(hydroxymethylidene)-10,13-dimethyl-17-(pyridin-2-ylmethyl)-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 407.55 g/mol, XLogP of 4.94, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,8R,9S,10R,13S,14S,17R)-17-hydroxy-2-(hydroxymethylidene)-10,13-dimethyl-17-(pyridin-2-ylmethyl)-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 118730069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).