(1R,8R,9R,10R,13S,14R,17Z)-1,10,13-trimethyl-17-[(Z)-[(1S,8S,9R,10R,13S,14R)-1,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]hydrazinylidene]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

C40H56N2O2 — CID 125113324

IUPAC(1R,8R,9R,10R,13S,14R,17Z)-1,10,13-trimethyl-17-[(Z)-[(1S,8S,9R,10R,13S,14R)-1,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]hydrazinylidene]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC[C@@H]1CC(=O)C=C2CC[C@@H]3[C@@H](CC[C@]4(C)/C(=N\N=C5\CC[C@@H]6[C@H]7CCC8=CC(=O)C[C@H](C)[C@]8(C)[C@@H]7CC[C@]56C)CC[C@H]34)[C@]21C
InChIInChI=1S/C40H56N2O2/c1-23-19-27(43)21-25-7-9-29-31-11-13-35(37(31,3)17-15-33(29)39(23,25)5)41-42-36-14-12-32-30-10-8-26-22-28(44)20-24(2)40(26,6)34(30)16-18-38(32,36)4/h21-24,29-34H,7-20H2,1-6H3/b41-35-,42-36-/t23-,24+,29+,30-,31-,32-,33-,34-,37+,38+,39+,40+/m1/s1
InChIKeySUDAZYBPONYEQT-RYGLVPQCSA-N
MW596.90 g/mol
LogP9.34
Rot. Bonds1

About (1R,8R,9R,10R,13S,14R,17Z)-1,10,13-trimethyl-17-[(Z)-[(1S,8S,9R,10R,13S,14R)-1,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]hydrazinylidene]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

(1R,8R,9R,10R,13S,14R,17Z)-1,10,13-trimethyl-17-[(Z)-[(1S,8S,9R,10R,13S,14R)-1,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]hydrazinylidene]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 125113324) has the molecular formula C40H56N2O2 and a molecular weight of 596.90 g/mol. Its IUPAC name is (1R,8R,9R,10R,13S,14R,17Z)-1,10,13-trimethyl-17-[(Z)-[(1S,8S,9R,10R,13S,14R)-1,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]hydrazinylidene]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(1R,8R,9R,10R,13S,14R,17Z)-1,10,13-trimethyl-17-[(Z)-[(1S,8S,9R,10R,13S,14R)-1,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]hydrazinylidene]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID125113324
Molecular FormulaC40H56N2O2
Molecular Weight596.90 g/mol
Exact Mass596.43
IUPAC Name(1R,8R,9R,10R,13S,14R,17Z)-1,10,13-trimethyl-17-[(Z)-[(1S,8S,9R,10R,13S,14R)-1,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]hydrazinylidene]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC[C@@H]1CC(=O)C=C2CC[C@@H]3[C@@H](CC[C@]4(C)/C(=N\N=C5\CC[C@@H]6[C@H]7CCC8=CC(=O)C[C@H](C)[C@]8(C)[C@@H]7CC[C@]56C)CC[C@H]34)[C@]21C
InChIInChI=1S/C40H56N2O2/c1-23-19-27(43)21-25-7-9-29-31-11-13-35(37(31,3)17-15-33(29)39(23,25)5)41-42-36-14-12-32-30-10-8-26-22-28(44)20-24(2)40(26,6)34(30)16-18-38(32,36)4/h21-24,29-34H,7-20H2,1-6H3/b41-35-,42-36-/t23-,24+,29+,30-,31-,32-,33-,34-,37+,38+,39+,40+/m1/s1
InChIKeySUDAZYBPONYEQT-RYGLVPQCSA-N
XLogP9.34
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.90
LogP ≤ 59.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (1R,8R,9R,10R,13S,14R,17Z)-1,10,13-trimethyl-17-[(Z)-[(1S,8S,9R,10R,13S,14R)-1,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]hydrazinylidene]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(8S,9S,10R,13S,14S,17S)-1,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile
CID 91071154
(8R,9S,10S,13S,14S)-1,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
CID 88813576
(1aR,7aR,7bS)-1,1,7,7a-tetramethyl-1a,2,3,6,7,7b-hexahydrocyclopropa[a]naphthalen-5-one
CID 154790916
(1S,8R,9S,10S,13S,14S)-10-(hydroxymethyl)-1,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 70584008
(1R,8R,9S,10R,13S,14S,16S)-1-hydroxy-10,13,16-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 70407852
[(8R,9S,10R,13S,14S,17R)-17-acetyl-1,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,2-dimethylpropanoate
CID 70495207
1-hexyl-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 78141075
(1R,2R,8R,9S,10S,13S,14S)-2-iodo-1,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 67781632
(8S,10S,13R)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 144685562
(8R,9S,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 12502771
(8S,9S,10R,13S,14S)-1-(4-aminophenyl)sulfanyl-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 175062084
[(Z)-[(8S,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]amino]urea
CID 125115723

Frequently Asked Questions

What is the IUPAC name of (1R,8R,9R,10R,13S,14R,17Z)-1,10,13-trimethyl-17-[(Z)-[(1S,8S,9R,10R,13S,14R)-1,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]hydrazinylidene]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (1R,8R,9R,10R,13S,14R,17Z)-1,10,13-trimethyl-17-[(Z)-[(1S,8S,9R,10R,13S,14R)-1,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]hydrazinylidene]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 125113324) is (1R,8R,9R,10R,13S,14R,17Z)-1,10,13-trimethyl-17-[(Z)-[(1S,8S,9R,10R,13S,14R)-1,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]hydrazinylidene]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (1R,8R,9R,10R,13S,14R,17Z)-1,10,13-trimethyl-17-[(Z)-[(1S,8S,9R,10R,13S,14R)-1,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]hydrazinylidene]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (1R,8R,9R,10R,13S,14R,17Z)-1,10,13-trimethyl-17-[(Z)-[(1S,8S,9R,10R,13S,14R)-1,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]hydrazinylidene]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one is C[C@@H]1CC(=O)C=C2CC[C@@H]3[C@@H](CC[C@]4(C)/C(=N\N=C5\CC[C@@H]6[C@H]7CCC8=CC(=O)C[C@H](C)[C@]8(C)[C@@H]7CC[C@]56C)CC[C@H]34)[C@]21C.
What is the InChIKey of (1R,8R,9R,10R,13S,14R,17Z)-1,10,13-trimethyl-17-[(Z)-[(1S,8S,9R,10R,13S,14R)-1,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]hydrazinylidene]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is SUDAZYBPONYEQT-RYGLVPQCSA-N. The full InChI is InChI=1S/C40H56N2O2/c1-23-19-27(43)21-25-7-9-29-31-11-13-35(37(31,3)17-15-33(29)39(23,25)5)41-42-36-14-12-32-30-10-8-26-22-28(44)20-24(2)40(26,6)34(30)16-18-38(32,36)4/h21-24,29-34H,7-20H2,1-6H3/b41-35-,42-36-/t23-,24+,29+,30-,31-,32-,33-,34-,37+,38+,39+,40+/m1/s1.
What are the key properties of (1R,8R,9R,10R,13S,14R,17Z)-1,10,13-trimethyl-17-[(Z)-[(1S,8S,9R,10R,13S,14R)-1,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]hydrazinylidene]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
(1R,8R,9R,10R,13S,14R,17Z)-1,10,13-trimethyl-17-[(Z)-[(1S,8S,9R,10R,13S,14R)-1,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]hydrazinylidene]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 596.90 g/mol, XLogP of 9.34, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R,9R,10R,13S,14R,17Z)-1,10,13-trimethyl-17-[(Z)-[(1S,8S,9R,10R,13S,14R)-1,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]hydrazinylidene]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 125113324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).