[(3R,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C30H37NO5 — CID 99574703

About [(3R,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[(3R,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 99574703) has the molecular formula C30H37NO5 and a molecular weight of 491.63 g/mol. Its IUPAC name is [(3R,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

• Compound Name: [(3R,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• PubChem CID: 99574703
• Molecular Formula: C30H37NO5
• Molecular Weight: 491.63 g/mol
• Exact Mass: 491.27
• IUPAC Name: [(3R,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• SMILES: CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](C(=O)/C=C/c5cccc([N+](=O)[O-])c5)[C@@]4(C)CC[C@@H]32)C1
• InChI: InChI=1S/C30H37NO5/c1-19(32)36-23-13-15-29(2)21(18-23)8-9-24-25-10-11-27(30(25,3)16-14-26(24)29)28(33)12-7-20-5-4-6-22(17-20)31(34)35/h4-8,12,17,23-27H,9-11,13-16,18H2,1-3H3/b12-7+/t23-,24+,25+,26+,27-,29+,30+/m1/s1
• InChIKey: NJTDPGNBYCUNCW-BZVVKATESA-N
• XLogP: 6.69
• TPSA: 86.51 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.63
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

The IUPAC name of [(3R,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 99574703) is [(3R,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

What is the SMILES notation for [(3R,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

The canonical SMILES for [(3R,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](C(=O)/C=C/c5cccc([N+](=O)[O-])c5)[C@@]4(C)CC[C@@H]32)C1.

What is the InChIKey of [(3R,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

The InChIKey is NJTDPGNBYCUNCW-BZVVKATESA-N. The full InChI is InChI=1S/C30H37NO5/c1-19(32)36-23-13-15-29(2)21(18-23)8-9-24-25-10-11-27(30(25,3)16-14-26(24)29)28(33)12-7-20-5-4-6-22(17-20)31(34)35/h4-8,12,17,23-27H,9-11,13-16,18H2,1-3H3/b12-7+/t23-,24+,25+,26+,27-,29+,30+/m1/s1.

What are the key properties of [(3R,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

[(3R,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 491.63 g/mol, XLogP of 6.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 99574703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).