(3R,5R,8R,9S,10S,13S,14S,16Z)-3-hydroxy-10,13-dimethyl-16-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one

C26H38N2O2 — CID 7310067

IUPAC(3R,5R,8R,9S,10S,13S,14S,16Z)-3-hydroxy-10,13-dimethyl-16-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESCc1nn(C)c(C)c1/C=C1/C[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)C1=O
InChIInChI=1S/C26H38N2O2/c1-15-21(16(2)28(5)27-15)12-17-13-23-20-7-6-18-14-19(29)8-10-25(18,3)22(20)9-11-26(23,4)24(17)30/h12,18-20,22-23,29H,6-11,13-14H2,1-5H3/b17-12-/t18-,19-,20-,22+,23+,25+,26+/m1/s1
InChIKeyQAZWWNKLOZAMBB-IOUFMVEBSA-N
MW410.60 g/mol
LogP5.00
Rot. Bonds1

About (3R,5R,8R,9S,10S,13S,14S,16Z)-3-hydroxy-10,13-dimethyl-16-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one

(3R,5R,8R,9S,10S,13S,14S,16Z)-3-hydroxy-10,13-dimethyl-16-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (PubChem CID 7310067) has the molecular formula C26H38N2O2 and a molecular weight of 410.60 g/mol. Its IUPAC name is (3R,5R,8R,9S,10S,13S,14S,16Z)-3-hydroxy-10,13-dimethyl-16-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(3R,5R,8R,9S,10S,13S,14S,16Z)-3-hydroxy-10,13-dimethyl-16-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
PubChem CID7310067
Molecular FormulaC26H38N2O2
Molecular Weight410.60 g/mol
Exact Mass410.29
IUPAC Name(3R,5R,8R,9S,10S,13S,14S,16Z)-3-hydroxy-10,13-dimethyl-16-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESCc1nn(C)c(C)c1/C=C1/C[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)C1=O
InChIInChI=1S/C26H38N2O2/c1-15-21(16(2)28(5)27-15)12-17-13-23-20-7-6-18-14-19(29)8-10-25(18,3)22(20)9-11-26(23,4)24(17)30/h12,18-20,22-23,29H,6-11,13-14H2,1-5H3/b17-12-/t18-,19-,20-,22+,23+,25+,26+/m1/s1
InChIKeyQAZWWNKLOZAMBB-IOUFMVEBSA-N
XLogP5.00
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.60
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3R,5R,8R,9S,10S,13S,14S,16Z)-3-hydroxy-10,13-dimethyl-16-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

(3R,5R,8S,9R,10S,13S,14R,16Z)-3-hydroxy-10,13-dimethyl-16-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 11895881
(3S,5S,8S,9R,10S,13R,14R,16E)-16-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 124903028
(3R,5S,8R,9S,10S,13S,14S,16E)-16-[(1,3-dimethylpyrazol-4-yl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 99575718
(3R,5S,8S,9R,10S,13S,14R,16Z)-16-[(1,3-dimethylpyrazol-4-yl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 124767921
(3S,5R,8R,9S,10S,13S,14S,16E)-16-[(1,3-dimethylpyrazol-4-yl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 99637727
(3R,5R,8R,9S,10S,13S,14S,16E)-16-[(1,3-dimethylpyrazol-4-yl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 99575717
(16E)-10,13-dimethyl-16-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 6210867
(3S,5R,8R,9S,10S,13S,14S,16E)-16-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 99646617
3-hydroxy-10,13-dimethyl-16-(thiophen-2-ylmethylidene)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 71962348
(3S,5R,8R,9S,10S,13S,14S,16E)-3-hydroxy-10,13-dimethyl-16-(thiophen-2-ylmethylidene)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 99567155
(3S,5S,8R,9S,10S,13S,14S,16E)-3-hydroxy-10,13-dimethyl-16-(thiophen-2-ylmethylidene)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 99567153
(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-16,17-dione
CID 67024949

Frequently Asked Questions

What is the IUPAC name of (3R,5R,8R,9S,10S,13S,14S,16Z)-3-hydroxy-10,13-dimethyl-16-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (3R,5R,8R,9S,10S,13S,14S,16Z)-3-hydroxy-10,13-dimethyl-16-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (CID 7310067) is (3R,5R,8R,9S,10S,13S,14S,16Z)-3-hydroxy-10,13-dimethyl-16-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (3R,5R,8R,9S,10S,13S,14S,16Z)-3-hydroxy-10,13-dimethyl-16-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (3R,5R,8R,9S,10S,13S,14S,16Z)-3-hydroxy-10,13-dimethyl-16-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one is Cc1nn(C)c(C)c1/C=C1/C[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)C1=O.
What is the InChIKey of (3R,5R,8R,9S,10S,13S,14S,16Z)-3-hydroxy-10,13-dimethyl-16-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The InChIKey is QAZWWNKLOZAMBB-IOUFMVEBSA-N. The full InChI is InChI=1S/C26H38N2O2/c1-15-21(16(2)28(5)27-15)12-17-13-23-20-7-6-18-14-19(29)8-10-25(18,3)22(20)9-11-26(23,4)24(17)30/h12,18-20,22-23,29H,6-11,13-14H2,1-5H3/b17-12-/t18-,19-,20-,22+,23+,25+,26+/m1/s1.
What are the key properties of (3R,5R,8R,9S,10S,13S,14S,16Z)-3-hydroxy-10,13-dimethyl-16-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
(3R,5R,8R,9S,10S,13S,14S,16Z)-3-hydroxy-10,13-dimethyl-16-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one has a molecular weight of 410.60 g/mol, XLogP of 5.00, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,8R,9S,10S,13S,14S,16Z)-3-hydroxy-10,13-dimethyl-16-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 7310067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).