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

C30H40N2O3 — CID 5472376

IUPAC(3S,8R,9S,10R,13S,14S,16E,17S)-10,13-dimethyl-16-[(4-nitrophenyl)methylidene]-3-pyrrolidin-1-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol
SMILESC[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](N5CCCC5)CC[C@@]43C)[C@@H]1C/C(=C\c1ccc([N+](=O)[O-])cc1)[C@@H]2O
InChIInChI=1S/C30H40N2O3/c1-29-13-11-24(31-15-3-4-16-31)19-22(29)7-10-25-26(29)12-14-30(2)27(25)18-21(28(30)33)17-20-5-8-23(9-6-20)32(34)35/h5-9,17,24-28,33H,3-4,10-16,18-19H2,1-2H3/b21-17+/t24-,25+,26-,27-,28-,29-,30-/m0/s1
InChIKeyFLZAEJAYKQOFFH-OMKFAQTESA-N
MW476.66 g/mol
LogP6.38
Rot. Bonds3

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

(3S,8R,9S,10R,13S,14S,16E,17S)-10,13-dimethyl-16-[(4-nitrophenyl)methylidene]-3-pyrrolidin-1-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 5472376) has the molecular formula C30H40N2O3 and a molecular weight of 476.66 g/mol. Its IUPAC name is (3S,8R,9S,10R,13S,14S,16E,17S)-10,13-dimethyl-16-[(4-nitrophenyl)methylidene]-3-pyrrolidin-1-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(3S,8R,9S,10R,13S,14S,16E,17S)-10,13-dimethyl-16-[(4-nitrophenyl)methylidene]-3-pyrrolidin-1-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol
PubChem CID5472376
Molecular FormulaC30H40N2O3
Molecular Weight476.66 g/mol
Exact Mass476.30
IUPAC Name(3S,8R,9S,10R,13S,14S,16E,17S)-10,13-dimethyl-16-[(4-nitrophenyl)methylidene]-3-pyrrolidin-1-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol
SMILESC[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](N5CCCC5)CC[C@@]43C)[C@@H]1C/C(=C\c1ccc([N+](=O)[O-])cc1)[C@@H]2O
InChIInChI=1S/C30H40N2O3/c1-29-13-11-24(31-15-3-4-16-31)19-22(29)7-10-25-26(29)12-14-30(2)27(25)18-21(28(30)33)17-20-5-8-23(9-6-20)32(34)35/h5-9,17,24-28,33H,3-4,10-16,18-19H2,1-2H3/b21-17+/t24-,25+,26-,27-,28-,29-,30-/m0/s1
InChIKeyFLZAEJAYKQOFFH-OMKFAQTESA-N
XLogP6.38
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.66
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,8R,9S,10R,13S,14S,16E,17S)-10,13-dimethyl-16-[(4-nitrophenyl)methylidene]-3-pyrrolidin-1-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,8R,9S,10R,13S,14S,16E,17S)-10,13-dimethyl-16-[(4-nitrophenyl)methylidene]-3-pyrrolidin-1-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol?
The IUPAC name of (3S,8R,9S,10R,13S,14S,16E,17S)-10,13-dimethyl-16-[(4-nitrophenyl)methylidene]-3-pyrrolidin-1-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol (CID 5472376) is (3S,8R,9S,10R,13S,14S,16E,17S)-10,13-dimethyl-16-[(4-nitrophenyl)methylidene]-3-pyrrolidin-1-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (3S,8R,9S,10R,13S,14S,16E,17S)-10,13-dimethyl-16-[(4-nitrophenyl)methylidene]-3-pyrrolidin-1-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (3S,8R,9S,10R,13S,14S,16E,17S)-10,13-dimethyl-16-[(4-nitrophenyl)methylidene]-3-pyrrolidin-1-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol is C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](N5CCCC5)CC[C@@]43C)[C@@H]1C/C(=C\c1ccc([N+](=O)[O-])cc1)[C@@H]2O.
What is the InChIKey of (3S,8R,9S,10R,13S,14S,16E,17S)-10,13-dimethyl-16-[(4-nitrophenyl)methylidene]-3-pyrrolidin-1-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol?
The InChIKey is FLZAEJAYKQOFFH-OMKFAQTESA-N. The full InChI is InChI=1S/C30H40N2O3/c1-29-13-11-24(31-15-3-4-16-31)19-22(29)7-10-25-26(29)12-14-30(2)27(25)18-21(28(30)33)17-20-5-8-23(9-6-20)32(34)35/h5-9,17,24-28,33H,3-4,10-16,18-19H2,1-2H3/b21-17+/t24-,25+,26-,27-,28-,29-,30-/m0/s1.
What are the key properties of (3S,8R,9S,10R,13S,14S,16E,17S)-10,13-dimethyl-16-[(4-nitrophenyl)methylidene]-3-pyrrolidin-1-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol?
(3S,8R,9S,10R,13S,14S,16E,17S)-10,13-dimethyl-16-[(4-nitrophenyl)methylidene]-3-pyrrolidin-1-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol has a molecular weight of 476.66 g/mol, XLogP of 6.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R,9S,10R,13S,14S,16E,17S)-10,13-dimethyl-16-[(4-nitrophenyl)methylidene]-3-pyrrolidin-1-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 5472376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).