[(3S,10R,13S)-17-acetyl-6-(ethoxycarbonylamino)-5-methoxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

C27H41NO6 — CID 23267977

IUPAC[(3S,10R,13S)-17-acetyl-6-(ethoxycarbonylamino)-5-methoxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCCOC(=O)NC1CC2C3CC=C(C(C)=O)[C@@]3(C)CCC2[C@@]2(C)CC[C@H](OC(C)=O)CC12OC
InChIInChI=1S/C27H41NO6/c1-7-33-24(31)28-23-14-19-21-9-8-20(16(2)29)25(21,4)12-11-22(19)26(5)13-10-18(34-17(3)30)15-27(23,26)32-6/h8,18-19,21-23H,7,9-15H2,1-6H3,(H,28,31)/t18-,19?,21?,22?,23?,25+,26+,27?/m0/s1
InChIKeyNAXSTLOZLHEVKF-YVYMECJJSA-N
MW475.63 g/mol
LogP4.58
Rot. Bonds5

About [(3S,10R,13S)-17-acetyl-6-(ethoxycarbonylamino)-5-methoxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

[(3S,10R,13S)-17-acetyl-6-(ethoxycarbonylamino)-5-methoxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 23267977) has the molecular formula C27H41NO6 and a molecular weight of 475.63 g/mol. Its IUPAC name is [(3S,10R,13S)-17-acetyl-6-(ethoxycarbonylamino)-5-methoxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3S,10R,13S)-17-acetyl-6-(ethoxycarbonylamino)-5-methoxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
PubChem CID23267977
Molecular FormulaC27H41NO6
Molecular Weight475.63 g/mol
Exact Mass475.29
IUPAC Name[(3S,10R,13S)-17-acetyl-6-(ethoxycarbonylamino)-5-methoxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCCOC(=O)NC1CC2C3CC=C(C(C)=O)[C@@]3(C)CCC2[C@@]2(C)CC[C@H](OC(C)=O)CC12OC
InChIInChI=1S/C27H41NO6/c1-7-33-24(31)28-23-14-19-21-9-8-20(16(2)29)25(21,4)12-11-22(19)26(5)13-10-18(34-17(3)30)15-27(23,26)32-6/h8,18-19,21-23H,7,9-15H2,1-6H3,(H,28,31)/t18-,19?,21?,22?,23?,25+,26+,27?/m0/s1
InChIKeyNAXSTLOZLHEVKF-YVYMECJJSA-N
XLogP4.58
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.63
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3S,10R,13S)-17-acetyl-6-(ethoxycarbonylamino)-5-methoxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate 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

[(1R,2R,5S,7R,9S,11R,12R,16R)-15-acetyl-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-14-en-5-yl] acetate
CID 124900358
[(5R,8S,9S,10R,13S,14S)-17-acetyl-5-hydroxy-10,13-dimethyl-6-oxo-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 102585181
1-[(1S,2R,5S,11S,12S,16S)-5-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-14-en-15-yl]ethanone
CID 6455395
[(3R,8S,9S,10R,13S,14R)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124898947
[2-[(3S,5S,10S,13S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 59006293
1-[(8R,9S,10S,13S,14S)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 154219868
[(3R,5S,8R,9R,10S,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanoate
CID 7079271
(17-acetyl-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate
CID 539775
[(2S,3R,4R,5S,8S,9R,10R,13S,14R)-17-acetyl-2,3-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate
CID 162870877
4-[[(3S,5S,8S,9S,10S,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
CID 11874150
[(3S,4R,8R,9S,10R,13S,14S)-17-acetyl-4-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 10525868
4-[[(3S,5S,8S,9R,10S,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoate
CID 11874145

Frequently Asked Questions

What is the IUPAC name of [(3S,10R,13S)-17-acetyl-6-(ethoxycarbonylamino)-5-methoxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3S,10R,13S)-17-acetyl-6-(ethoxycarbonylamino)-5-methoxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate (CID 23267977) is [(3S,10R,13S)-17-acetyl-6-(ethoxycarbonylamino)-5-methoxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3S,10R,13S)-17-acetyl-6-(ethoxycarbonylamino)-5-methoxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3S,10R,13S)-17-acetyl-6-(ethoxycarbonylamino)-5-methoxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate is CCOC(=O)NC1CC2C3CC=C(C(C)=O)[C@@]3(C)CCC2[C@@]2(C)CC[C@H](OC(C)=O)CC12OC.
What is the InChIKey of [(3S,10R,13S)-17-acetyl-6-(ethoxycarbonylamino)-5-methoxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is NAXSTLOZLHEVKF-YVYMECJJSA-N. The full InChI is InChI=1S/C27H41NO6/c1-7-33-24(31)28-23-14-19-21-9-8-20(16(2)29)25(21,4)12-11-22(19)26(5)13-10-18(34-17(3)30)15-27(23,26)32-6/h8,18-19,21-23H,7,9-15H2,1-6H3,(H,28,31)/t18-,19?,21?,22?,23?,25+,26+,27?/m0/s1.
What are the key properties of [(3S,10R,13S)-17-acetyl-6-(ethoxycarbonylamino)-5-methoxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
[(3S,10R,13S)-17-acetyl-6-(ethoxycarbonylamino)-5-methoxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 475.63 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,10R,13S)-17-acetyl-6-(ethoxycarbonylamino)-5-methoxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 23267977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).