(8S,9S,10R,13S,14S,17S)-N-[2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]ethyl]-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxamide

C33H42N2O5 — CID 171353216

About (8S,9S,10R,13S,14S,17S)-N-[2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]ethyl]-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxamide

(8S,9S,10R,13S,14S,17S)-N-[2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]ethyl]-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxamide (PubChem CID 171353216) has the molecular formula C33H42N2O5 and a molecular weight of 546.71 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S,17S)-N-[2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]ethyl]-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxamide.

Molecular Properties

• Compound Name: (8S,9S,10R,13S,14S,17S)-N-[2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]ethyl]-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxamide
• PubChem CID: 171353216
• Molecular Formula: C33H42N2O5
• Molecular Weight: 546.71 g/mol
• Exact Mass: 546.31
• IUPAC Name: (8S,9S,10R,13S,14S,17S)-N-[2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]ethyl]-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxamide
• SMILES: COc1ccc(/C=C/C(=O)NCCNC(=O)[C@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@]23C)cc1OC
• InChI: InChI=1S/C33H42N2O5/c1-32-15-13-23(36)20-22(32)7-8-24-25-9-10-27(33(25,2)16-14-26(24)32)31(38)35-18-17-34-30(37)12-6-21-5-11-28(39-3)29(19-21)40-4/h5-6,11-13,15,19-20,24-27H,7-10,14,16-18H2,1-4H3,(H,34,37)(H,35,38)/b12-6+/t24-,25-,26-,27+,32-,33-/m0/s1
• InChIKey: NBOGHOTUPQTSBZ-LRQIVCKDSA-N
• XLogP: 4.87
• TPSA: 93.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.71
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S,17S)-N-[2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]ethyl]-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxamide?

The IUPAC name of (8S,9S,10R,13S,14S,17S)-N-[2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]ethyl]-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxamide (CID 171353216) is (8S,9S,10R,13S,14S,17S)-N-[2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]ethyl]-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxamide.

What is the SMILES notation for (8S,9S,10R,13S,14S,17S)-N-[2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]ethyl]-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxamide?

The canonical SMILES for (8S,9S,10R,13S,14S,17S)-N-[2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]ethyl]-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxamide is COc1ccc(/C=C/C(=O)NCCNC(=O)[C@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@]23C)cc1OC.

What is the InChIKey of (8S,9S,10R,13S,14S,17S)-N-[2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]ethyl]-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxamide?

The InChIKey is NBOGHOTUPQTSBZ-LRQIVCKDSA-N. The full InChI is InChI=1S/C33H42N2O5/c1-32-15-13-23(36)20-22(32)7-8-24-25-9-10-27(33(25,2)16-14-26(24)32)31(38)35-18-17-34-30(37)12-6-21-5-11-28(39-3)29(19-21)40-4/h5-6,11-13,15,19-20,24-27H,7-10,14,16-18H2,1-4H3,(H,34,37)(H,35,38)/b12-6+/t24-,25-,26-,27+,32-,33-/m0/s1.

What are the key properties of (8S,9S,10R,13S,14S,17S)-N-[2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]ethyl]-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxamide?

(8S,9S,10R,13S,14S,17S)-N-[2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]ethyl]-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxamide has a molecular weight of 546.71 g/mol, XLogP of 4.87, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,9S,10R,13S,14S,17S)-N-[2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]ethyl]-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxamide is sourced from PubChem (CID 171353216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).