N-[(E)-[(8S,10R,11S,13S,16R,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ylidene]amino]-4-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]benzamide

C37H47N5O7 — CID 173483768

IUPACN-[(E)-[(8S,10R,11S,13S,16R,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ylidene]amino]-4-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]benzamide
SMILESC=C(C)C(=O)NCC(=O)NCC(=O)Nc1ccc(C(=O)N/N=C2\C=C[C@@]3(C)C(=C2)CC[C@@H]2C3C(O)C[C@@]3(C)C2C[C@@H](C)[C@@H]3C(=O)CO)cc1
InChIInChI=1S/C37H47N5O7/c1-20(2)34(48)39-17-30(46)38-18-31(47)40-24-9-6-22(7-10-24)35(49)42-41-25-12-13-36(4)23(15-25)8-11-26-27-14-21(3)32(29(45)19-43)37(27,5)16-28(44)33(26)36/h6-7,9-10,12-13,15,21,26-28,32-33,43-44H,1,8,11,14,16-19H2,2-5H3,(H,38,46)(H,39,48)(H,40,47)(H,42,49)/b41-25+/t21-,26+,27?,28?,32-,33?,36+,37+/m1/s1
InChIKeyDXDXNYZXAVPCMG-TXHDKUBCSA-N
MW673.81 g/mol
LogP2.65
Rot. Bonds10

About N-[(E)-[(8S,10R,11S,13S,16R,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ylidene]amino]-4-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]benzamide

N-[(E)-[(8S,10R,11S,13S,16R,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ylidene]amino]-4-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]benzamide (PubChem CID 173483768) has the molecular formula C37H47N5O7 and a molecular weight of 673.81 g/mol. Its IUPAC name is N-[(E)-[(8S,10R,11S,13S,16R,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ylidene]amino]-4-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]benzamide.

Molecular Properties

Compound NameN-[(E)-[(8S,10R,11S,13S,16R,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ylidene]amino]-4-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]benzamide
PubChem CID173483768
Molecular FormulaC37H47N5O7
Molecular Weight673.81 g/mol
Exact Mass673.35
IUPAC NameN-[(E)-[(8S,10R,11S,13S,16R,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ylidene]amino]-4-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]benzamide
SMILESC=C(C)C(=O)NCC(=O)NCC(=O)Nc1ccc(C(=O)N/N=C2\C=C[C@@]3(C)C(=C2)CC[C@@H]2C3C(O)C[C@@]3(C)C2C[C@@H](C)[C@@H]3C(=O)CO)cc1
InChIInChI=1S/C37H47N5O7/c1-20(2)34(48)39-17-30(46)38-18-31(47)40-24-9-6-22(7-10-24)35(49)42-41-25-12-13-36(4)23(15-25)8-11-26-27-14-21(3)32(29(45)19-43)37(27,5)16-28(44)33(26)36/h6-7,9-10,12-13,15,21,26-28,32-33,43-44H,1,8,11,14,16-19H2,2-5H3,(H,38,46)(H,39,48)(H,40,47)(H,42,49)/b41-25+/t21-,26+,27?,28?,32-,33?,36+,37+/m1/s1
InChIKeyDXDXNYZXAVPCMG-TXHDKUBCSA-N
XLogP2.65
TPSA186.29 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.81
LogP ≤ 52.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(E)-[(8S,10R,11S,13S,16R,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ylidene]amino]-4-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(16R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 139457738
(6S,8S,9S,10R,11S,13S,14S,16R,17S)-11-hydroxy-17-(2-hydroxyacetyl)-6,10,13,16-tetramethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 18338556
(14S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 142034686
[2-(11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 3-nitrooxypropanoate
CID 143419402
(8S,10R,11S,13S,14S,16S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 134365977
17-[2-(4-bromo-1-hydroxy-1-methoxybutoxy)acetyl]-11-hydroxy-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 143936589
11,16-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 4588595
1-O-(2,5-dioxopyrrolidin-1-yl) 6-O-[2-[(16R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,5-dimethylhexanedioate
CID 153355361
(8S,10R,11S,13R,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-13-carbaldehyde
CID 154825185
[2-[(16R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-nitrooxybutyl carbonate;4-nitrooxybutanoic acid
CID 143936683
11-hydroxy-10,13-dimethyl-16-[2-(methylamino)ethyl]-17-propanoyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 123249971
1-[(13R)-10,11-dimethyl-3-methylimino-13-nitroso-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone
CID 155062347

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(8S,10R,11S,13S,16R,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ylidene]amino]-4-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]benzamide?
The IUPAC name of N-[(E)-[(8S,10R,11S,13S,16R,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ylidene]amino]-4-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]benzamide (CID 173483768) is N-[(E)-[(8S,10R,11S,13S,16R,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ylidene]amino]-4-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]benzamide.
What is the SMILES notation for N-[(E)-[(8S,10R,11S,13S,16R,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ylidene]amino]-4-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]benzamide?
The canonical SMILES for N-[(E)-[(8S,10R,11S,13S,16R,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ylidene]amino]-4-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]benzamide is C=C(C)C(=O)NCC(=O)NCC(=O)Nc1ccc(C(=O)N/N=C2\C=C[C@@]3(C)C(=C2)CC[C@@H]2C3C(O)C[C@@]3(C)C2C[C@@H](C)[C@@H]3C(=O)CO)cc1.
What is the InChIKey of N-[(E)-[(8S,10R,11S,13S,16R,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ylidene]amino]-4-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]benzamide?
The InChIKey is DXDXNYZXAVPCMG-TXHDKUBCSA-N. The full InChI is InChI=1S/C37H47N5O7/c1-20(2)34(48)39-17-30(46)38-18-31(47)40-24-9-6-22(7-10-24)35(49)42-41-25-12-13-36(4)23(15-25)8-11-26-27-14-21(3)32(29(45)19-43)37(27,5)16-28(44)33(26)36/h6-7,9-10,12-13,15,21,26-28,32-33,43-44H,1,8,11,14,16-19H2,2-5H3,(H,38,46)(H,39,48)(H,40,47)(H,42,49)/b41-25+/t21-,26+,27?,28?,32-,33?,36+,37+/m1/s1.
What are the key properties of N-[(E)-[(8S,10R,11S,13S,16R,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ylidene]amino]-4-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]benzamide?
N-[(E)-[(8S,10R,11S,13S,16R,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ylidene]amino]-4-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]benzamide has a molecular weight of 673.81 g/mol, XLogP of 2.65, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(8S,10R,11S,13S,16R,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ylidene]amino]-4-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]benzamide is sourced from PubChem (CID 173483768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).