methyl N-[(3R)-3-[(5R,6E,8S,9S,10R,13R)-6-ethylidene-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]carbamate

C27H43NO3 — CID 134557782

IUPACmethyl N-[(3R)-3-[(5R,6E,8S,9S,10R,13R)-6-ethylidene-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]carbamate
SMILESC/C=C1/C(=O)[C@H]2C3CCC([C@H](C)CCNC(=O)OC)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCCC[C@@H]12
InChIInChI=1S/C27H43NO3/c1-6-18-20-9-7-8-14-26(20,3)22-12-15-27(4)19(10-11-21(27)23(22)24(18)29)17(2)13-16-28-25(30)31-5/h6,17,19-23H,7-16H2,1-5H3,(H,28,30)/b18-6+/t17-,19?,20+,21?,22+,23+,26+,27-/m1/s1
InChIKeyAHPDEXOYJDPPPK-VYMVRMPISA-N
MW429.65 g/mol
LogP6.15
Rot. Bonds4

About methyl N-[(3R)-3-[(5R,6E,8S,9S,10R,13R)-6-ethylidene-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]carbamate

methyl N-[(3R)-3-[(5R,6E,8S,9S,10R,13R)-6-ethylidene-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]carbamate (PubChem CID 134557782) has the molecular formula C27H43NO3 and a molecular weight of 429.65 g/mol. Its IUPAC name is methyl N-[(3R)-3-[(5R,6E,8S,9S,10R,13R)-6-ethylidene-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(3R)-3-[(5R,6E,8S,9S,10R,13R)-6-ethylidene-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]carbamate
PubChem CID134557782
Molecular FormulaC27H43NO3
Molecular Weight429.65 g/mol
Exact Mass429.32
IUPAC Namemethyl N-[(3R)-3-[(5R,6E,8S,9S,10R,13R)-6-ethylidene-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]carbamate
SMILESC/C=C1/C(=O)[C@H]2C3CCC([C@H](C)CCNC(=O)OC)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCCC[C@@H]12
InChIInChI=1S/C27H43NO3/c1-6-18-20-9-7-8-14-26(20,3)22-12-15-27(4)19(10-11-21(27)23(22)24(18)29)17(2)13-16-28-25(30)31-5/h6,17,19-23H,7-16H2,1-5H3,(H,28,30)/b18-6+/t17-,19?,20+,21?,22+,23+,26+,27-/m1/s1
InChIKeyAHPDEXOYJDPPPK-VYMVRMPISA-N
XLogP6.15
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.65
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl N-[(3R)-3-[(5R,6E,8S,9S,10R,13R)-6-ethylidene-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]carbamate 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

methyl (4R)-4-[(5R,6Z,10R,13R)-6-ethylidene-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 170113341
(4R)-4-[(6E,8R,9S,13R,17R)-6-ethylidene-10,13,15-trimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 163909808
methyl (4R)-4-[(3R,5R,8S,9S,10R,13R,14S,17R)-3-acetyloxy-6-ethylidene-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 140795986
(4R)-4-[(3R,10R,13R)-6-ethylidene-3-hydroxy-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanal
CID 173478014
methyl N-[(3R)-3-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butyl]carbamate
CID 155033487
methyl 4-[(6E)-6-ethylidene-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate
CID 129310458
4-[(3R,6E)-6-ethylidene-3-hydroxy-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 145341183
methyl 4-[(6E,10R,13R,17S)-6-ethylidene-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate
CID 131999456
ethane;methyl 4-[(6E)-6-ethylidene-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate
CID 145410535
ethyl (4R)-4-[(3R,6Z)-6-ethylidene-3,10,13-trimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 153329171
(4R)-4-[(3R,5R,6E,10R,13R)-6-ethylidene-10,13-dimethyl-3-(oxan-2-yloxy)-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 154685110
ethyl 4-[(3R,5R,8S,9S,10R,13R,14S,17R)-6-ethylidene-3-(methoxymethoxy)-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 155316556

Frequently Asked Questions

What is the IUPAC name of methyl N-[(3R)-3-[(5R,6E,8S,9S,10R,13R)-6-ethylidene-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]carbamate?
The IUPAC name of methyl N-[(3R)-3-[(5R,6E,8S,9S,10R,13R)-6-ethylidene-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]carbamate (CID 134557782) is methyl N-[(3R)-3-[(5R,6E,8S,9S,10R,13R)-6-ethylidene-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]carbamate.
What is the SMILES notation for methyl N-[(3R)-3-[(5R,6E,8S,9S,10R,13R)-6-ethylidene-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]carbamate?
The canonical SMILES for methyl N-[(3R)-3-[(5R,6E,8S,9S,10R,13R)-6-ethylidene-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]carbamate is C/C=C1/C(=O)[C@H]2C3CCC([C@H](C)CCNC(=O)OC)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCCC[C@@H]12.
What is the InChIKey of methyl N-[(3R)-3-[(5R,6E,8S,9S,10R,13R)-6-ethylidene-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]carbamate?
The InChIKey is AHPDEXOYJDPPPK-VYMVRMPISA-N. The full InChI is InChI=1S/C27H43NO3/c1-6-18-20-9-7-8-14-26(20,3)22-12-15-27(4)19(10-11-21(27)23(22)24(18)29)17(2)13-16-28-25(30)31-5/h6,17,19-23H,7-16H2,1-5H3,(H,28,30)/b18-6+/t17-,19?,20+,21?,22+,23+,26+,27-/m1/s1.
What are the key properties of methyl N-[(3R)-3-[(5R,6E,8S,9S,10R,13R)-6-ethylidene-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]carbamate?
methyl N-[(3R)-3-[(5R,6E,8S,9S,10R,13R)-6-ethylidene-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]carbamate has a molecular weight of 429.65 g/mol, XLogP of 6.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(3R)-3-[(5R,6E,8S,9S,10R,13R)-6-ethylidene-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]carbamate is sourced from PubChem (CID 134557782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).