(2S,3E,5S,8S,9S,10S,13S,14S,17S)-3-[(Z)-[(2R,5R,8R,9S,10S,13S,14S,17S)-17-hydroxy-2,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]hydrazinylidene]-2,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol

C40H64N2O2 — CID 99568972

IUPAC(2S,3E,5S,8S,9S,10S,13S,14S,17S)-3-[(Z)-[(2R,5R,8R,9S,10S,13S,14S,17S)-17-hydroxy-2,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]hydrazinylidene]-2,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
SMILESC[C@@H]1C[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]32)C/C1=N/N=C1\C[C@@H]2CC[C@H]3[C@H](CC[C@]4(C)[C@@H](O)CC[C@@H]34)[C@@]2(C)C[C@@H]1C
InChIInChI=1S/C40H64N2O2/c1-23-21-39(5)25(7-9-27-29-11-13-35(43)37(29,3)17-15-31(27)39)19-33(23)41-42-34-20-26-8-10-28-30-12-14-36(44)38(30,4)18-16-32(28)40(26,6)22-24(34)2/h23-32,35-36,43-44H,7-22H2,1-6H3/b41-33-,42-34+/t23-,24+,25-,26+,27+,28-,29+,30+,31+,32+,35+,36+,37+,38+,39+,40+/m1/s1
InChIKeyBQDZMZRUXNFTQT-RUCWACMZSA-N
MW604.96 g/mol
LogP9.08
Rot. Bonds1

About (2S,3E,5S,8S,9S,10S,13S,14S,17S)-3-[(Z)-[(2R,5R,8R,9S,10S,13S,14S,17S)-17-hydroxy-2,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]hydrazinylidene]-2,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol

(2S,3E,5S,8S,9S,10S,13S,14S,17S)-3-[(Z)-[(2R,5R,8R,9S,10S,13S,14S,17S)-17-hydroxy-2,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]hydrazinylidene]-2,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 99568972) has the molecular formula C40H64N2O2 and a molecular weight of 604.96 g/mol. Its IUPAC name is (2S,3E,5S,8S,9S,10S,13S,14S,17S)-3-[(Z)-[(2R,5R,8R,9S,10S,13S,14S,17S)-17-hydroxy-2,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]hydrazinylidene]-2,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(2S,3E,5S,8S,9S,10S,13S,14S,17S)-3-[(Z)-[(2R,5R,8R,9S,10S,13S,14S,17S)-17-hydroxy-2,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]hydrazinylidene]-2,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
PubChem CID99568972
Molecular FormulaC40H64N2O2
Molecular Weight604.96 g/mol
Exact Mass604.50
IUPAC Name(2S,3E,5S,8S,9S,10S,13S,14S,17S)-3-[(Z)-[(2R,5R,8R,9S,10S,13S,14S,17S)-17-hydroxy-2,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]hydrazinylidene]-2,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
SMILESC[C@@H]1C[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]32)C/C1=N/N=C1\C[C@@H]2CC[C@H]3[C@H](CC[C@]4(C)[C@@H](O)CC[C@@H]34)[C@@]2(C)C[C@@H]1C
InChIInChI=1S/C40H64N2O2/c1-23-21-39(5)25(7-9-27-29-11-13-35(43)37(29,3)17-15-31(27)39)19-33(23)41-42-34-20-26-8-10-28-30-12-14-36(44)38(30,4)18-16-32(28)40(26,6)22-24(34)2/h23-32,35-36,43-44H,7-22H2,1-6H3/b41-33-,42-34+/t23-,24+,25-,26+,27+,28-,29+,30+,31+,32+,35+,36+,37+,38+,39+,40+/m1/s1
InChIKeyBQDZMZRUXNFTQT-RUCWACMZSA-N
XLogP9.08
TPSA65.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.96
LogP ≤ 59.08
H-Bond Donors ≤ 52
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 (2S,3E,5S,8S,9S,10S,13S,14S,17S)-3-[(Z)-[(2R,5R,8R,9S,10S,13S,14S,17S)-17-hydroxy-2,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]hydrazinylidene]-2,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol with MolForge

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Related Compounds

(2R,5S,8R,9R,10S,13S,14S,17R)-17-hydroxy-2,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 124903839
12,16,22,26-tetramethylnonacyclo[18.15.0.02,18.04,16.07,15.08,12.022,34.023,31.026,30]pentatriacont-1-ene-11,27-diol
CID 635979
(8R,9S,10S,13S,14S,17S)-2,17-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 67464481
(3Z,5R,8S,9S,10S,13S,14S,17S)-3-[(E)-[(5R,8S,9R,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]hydrazinylidene]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 124901101
(3aR,5aR,6R)-6-hydroxy-3a,5a-dimethyl-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydro-1H-indeno[5,4-e]inden-2-one
CID 133268894
(1S,2S,4S,10S,13R,14S,17S,18S)-2,6,18-trimethyl-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icos-7-en-17-ol
CID 10592486
(3E,5S,8S,9S,10S,13S,14R,17S)-3-hydroxyimino-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 51691398
(5S,8S,9R,10S,13R,14R,17S)-3-hydroxyimino-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 129448297
(8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-2-carbaldehyde
CID 54572735
(2R,3E,8R,9S,10S,13S,14S,17S)-3-(2-aminoethoxyimino)-2-fluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 25262826
(2R,5S,8R,9S,10R,13S,14S,17S)-17-hydroxy-10-(hydroxymethyl)-2,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 99573479
(5S,8S,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 162854572

Frequently Asked Questions

What is the IUPAC name of (2S,3E,5S,8S,9S,10S,13S,14S,17S)-3-[(Z)-[(2R,5R,8R,9S,10S,13S,14S,17S)-17-hydroxy-2,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]hydrazinylidene]-2,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol?
The IUPAC name of (2S,3E,5S,8S,9S,10S,13S,14S,17S)-3-[(Z)-[(2R,5R,8R,9S,10S,13S,14S,17S)-17-hydroxy-2,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]hydrazinylidene]-2,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol (CID 99568972) is (2S,3E,5S,8S,9S,10S,13S,14S,17S)-3-[(Z)-[(2R,5R,8R,9S,10S,13S,14S,17S)-17-hydroxy-2,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]hydrazinylidene]-2,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (2S,3E,5S,8S,9S,10S,13S,14S,17S)-3-[(Z)-[(2R,5R,8R,9S,10S,13S,14S,17S)-17-hydroxy-2,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]hydrazinylidene]-2,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (2S,3E,5S,8S,9S,10S,13S,14S,17S)-3-[(Z)-[(2R,5R,8R,9S,10S,13S,14S,17S)-17-hydroxy-2,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]hydrazinylidene]-2,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol is C[C@@H]1C[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]32)C/C1=N/N=C1\C[C@@H]2CC[C@H]3[C@H](CC[C@]4(C)[C@@H](O)CC[C@@H]34)[C@@]2(C)C[C@@H]1C.
What is the InChIKey of (2S,3E,5S,8S,9S,10S,13S,14S,17S)-3-[(Z)-[(2R,5R,8R,9S,10S,13S,14S,17S)-17-hydroxy-2,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]hydrazinylidene]-2,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol?
The InChIKey is BQDZMZRUXNFTQT-RUCWACMZSA-N. The full InChI is InChI=1S/C40H64N2O2/c1-23-21-39(5)25(7-9-27-29-11-13-35(43)37(29,3)17-15-31(27)39)19-33(23)41-42-34-20-26-8-10-28-30-12-14-36(44)38(30,4)18-16-32(28)40(26,6)22-24(34)2/h23-32,35-36,43-44H,7-22H2,1-6H3/b41-33-,42-34+/t23-,24+,25-,26+,27+,28-,29+,30+,31+,32+,35+,36+,37+,38+,39+,40+/m1/s1.
What are the key properties of (2S,3E,5S,8S,9S,10S,13S,14S,17S)-3-[(Z)-[(2R,5R,8R,9S,10S,13S,14S,17S)-17-hydroxy-2,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]hydrazinylidene]-2,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol?
(2S,3E,5S,8S,9S,10S,13S,14S,17S)-3-[(Z)-[(2R,5R,8R,9S,10S,13S,14S,17S)-17-hydroxy-2,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]hydrazinylidene]-2,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol has a molecular weight of 604.96 g/mol, XLogP of 9.08, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3E,5S,8S,9S,10S,13S,14S,17S)-3-[(Z)-[(2R,5R,8R,9S,10S,13S,14S,17S)-17-hydroxy-2,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]hydrazinylidene]-2,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 99568972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).