(3S,8S,9R,10R,13R,14S)-17-[3-(furan-2-yl)prop-2-enylidenehydrazinylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol

C26H34N2O2 — CID 11876007

About (3S,8S,9R,10R,13R,14S)-17-[3-(furan-2-yl)prop-2-enylidenehydrazinylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol

(3S,8S,9R,10R,13R,14S)-17-[3-(furan-2-yl)prop-2-enylidenehydrazinylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 11876007) has the molecular formula C26H34N2O2 and a molecular weight of 406.57 g/mol. Its IUPAC name is (3S,8S,9R,10R,13R,14S)-17-[3-(furan-2-yl)prop-2-enylidenehydrazinylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3S,8S,9R,10R,13R,14S)-17-[3-(furan-2-yl)prop-2-enylidenehydrazinylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
• PubChem CID: 11876007
• Molecular Formula: C26H34N2O2
• Molecular Weight: 406.57 g/mol
• Exact Mass: 406.26
• IUPAC Name: (3S,8S,9R,10R,13R,14S)-17-[3-(furan-2-yl)prop-2-enylidenehydrazinylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
• SMILES: C[C@]12CC[C@H](O)CC1=CC[C@H]1[C@H]2CC[C@@]2(C)C(=NN=CC=Cc3ccco3)CC[C@@H]12
• InChI: InChI=1S/C26H34N2O2/c1-25-13-11-19(29)17-18(25)7-8-21-22-9-10-24(26(22,2)14-12-23(21)25)28-27-15-3-5-20-6-4-16-30-20/h3-7,15-16,19,21-23,29H,8-14,17H2,1-2H3/t19-,21+,22-,23+,25-,26+/m0/s1
• InChIKey: UMTNXSOYNXUORQ-QZEFQHSTSA-N
• XLogP: 6.04
• TPSA: 58.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.57
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_imine_B(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,8S,9R,10R,13R,14S)-17-[3-(furan-2-yl)prop-2-enylidenehydrazinylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3S,8S,9R,10R,13R,14S)-17-[3-(furan-2-yl)prop-2-enylidenehydrazinylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol (CID 11876007) is (3S,8S,9R,10R,13R,14S)-17-[3-(furan-2-yl)prop-2-enylidenehydrazinylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (3S,8S,9R,10R,13R,14S)-17-[3-(furan-2-yl)prop-2-enylidenehydrazinylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (3S,8S,9R,10R,13R,14S)-17-[3-(furan-2-yl)prop-2-enylidenehydrazinylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol is C[C@]12CC[C@H](O)CC1=CC[C@H]1[C@H]2CC[C@@]2(C)C(=NN=CC=Cc3ccco3)CC[C@@H]12.

What is the InChIKey of (3S,8S,9R,10R,13R,14S)-17-[3-(furan-2-yl)prop-2-enylidenehydrazinylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol?

The InChIKey is UMTNXSOYNXUORQ-QZEFQHSTSA-N. The full InChI is InChI=1S/C26H34N2O2/c1-25-13-11-19(29)17-18(25)7-8-21-22-9-10-24(26(22,2)14-12-23(21)25)28-27-15-3-5-20-6-4-16-30-20/h3-7,15-16,19,21-23,29H,8-14,17H2,1-2H3/t19-,21+,22-,23+,25-,26+/m0/s1.

What are the key properties of (3S,8S,9R,10R,13R,14S)-17-[3-(furan-2-yl)prop-2-enylidenehydrazinylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol?

(3S,8S,9R,10R,13R,14S)-17-[3-(furan-2-yl)prop-2-enylidenehydrazinylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 406.57 g/mol, XLogP of 6.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8S,9R,10R,13R,14S)-17-[3-(furan-2-yl)prop-2-enylidenehydrazinylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 11876007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).