(8S,9S,10R,13S,14S,17S)-N-[2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]ethyl]-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide

C33H44N2O5 — CID 171357730

IUPAC(8S,9S,10R,13S,14S,17S)-N-[2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]ethyl]-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide
SMILESCOc1ccc(/C=C/C(=O)NCCNC(=O)[C@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1OC
InChIInChI=1S/C33H44N2O5/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/h5-6,11-12,19-20,24-27H,7-10,13-18H2,1-4H3,(H,34,37)(H,35,38)/b12-6+/t24-,25-,26-,27+,32-,33-/m0/s1
InChIKeyPWDNMYFDBLXABT-LRQIVCKDSA-N
MW548.72 g/mol
LogP5.10
Rot. Bonds8

About (8S,9S,10R,13S,14S,17S)-N-[2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]ethyl]-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[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-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide (PubChem CID 171357730) has the molecular formula C33H44N2O5 and a molecular weight of 548.72 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-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[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-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide
PubChem CID171357730
Molecular FormulaC33H44N2O5
Molecular Weight548.72 g/mol
Exact Mass548.33
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-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide
SMILESCOc1ccc(/C=C/C(=O)NCCNC(=O)[C@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1OC
InChIInChI=1S/C33H44N2O5/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/h5-6,11-12,19-20,24-27H,7-10,13-18H2,1-4H3,(H,34,37)(H,35,38)/b12-6+/t24-,25-,26-,27+,32-,33-/m0/s1
InChIKeyPWDNMYFDBLXABT-LRQIVCKDSA-N
XLogP5.10
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.72
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (8S,9S,10R,13S,14S,17S)-N-[2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]ethyl]-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide with MolForge

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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-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[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-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide (CID 171357730) is (8S,9S,10R,13S,14S,17S)-N-[2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]ethyl]-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[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-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[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-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide is COc1ccc(/C=C/C(=O)NCCNC(=O)[C@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)CC[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-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide?
The InChIKey is PWDNMYFDBLXABT-LRQIVCKDSA-N. The full InChI is InChI=1S/C33H44N2O5/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/h5-6,11-12,19-20,24-27H,7-10,13-18H2,1-4H3,(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-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[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-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide has a molecular weight of 548.72 g/mol, XLogP of 5.10, 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-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide is sourced from PubChem (CID 171357730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).