methyl 4-[(8S,17R)-9-amino-8,10,13-trimethyl-7-oxo-1,2,3,4,5,6,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate

C26H43NO3 — CID 145341184

IUPACmethyl 4-[(8S,17R)-9-amino-8,10,13-trimethyl-7-oxo-1,2,3,4,5,6,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCOC(=O)CCC(C)[C@H]1CCC2C1(C)CCC1(N)C3(C)CCCCC3CC(=O)[C@@]21C
InChIInChI=1S/C26H43NO3/c1-17(9-12-22(29)30-5)19-10-11-20-23(19,2)14-15-26(27)24(3)13-7-6-8-18(24)16-21(28)25(20,26)4/h17-20H,6-16,27H2,1-5H3/t17?,18?,19-,20?,23?,24?,25-,26?/m1/s1
InChIKeyRDBSJSUGMCUMJD-DMRYWTMMSA-N
MW417.63 g/mol
LogP5.28
Rot. Bonds4

About methyl 4-[(8S,17R)-9-amino-8,10,13-trimethyl-7-oxo-1,2,3,4,5,6,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate

methyl 4-[(8S,17R)-9-amino-8,10,13-trimethyl-7-oxo-1,2,3,4,5,6,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 145341184) has the molecular formula C26H43NO3 and a molecular weight of 417.63 g/mol. Its IUPAC name is methyl 4-[(8S,17R)-9-amino-8,10,13-trimethyl-7-oxo-1,2,3,4,5,6,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

Compound Namemethyl 4-[(8S,17R)-9-amino-8,10,13-trimethyl-7-oxo-1,2,3,4,5,6,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
PubChem CID145341184
Molecular FormulaC26H43NO3
Molecular Weight417.63 g/mol
Exact Mass417.32
IUPAC Namemethyl 4-[(8S,17R)-9-amino-8,10,13-trimethyl-7-oxo-1,2,3,4,5,6,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCOC(=O)CCC(C)[C@H]1CCC2C1(C)CCC1(N)C3(C)CCCCC3CC(=O)[C@@]21C
InChIInChI=1S/C26H43NO3/c1-17(9-12-22(29)30-5)19-10-11-20-23(19,2)14-15-26(27)24(3)13-7-6-8-18(24)16-21(28)25(20,26)4/h17-20H,6-16,27H2,1-5H3/t17?,18?,19-,20?,23?,24?,25-,26?/m1/s1
InChIKeyRDBSJSUGMCUMJD-DMRYWTMMSA-N
XLogP5.28
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.63
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[(8S,17R)-9-amino-8,10,13-trimethyl-7-oxo-1,2,3,4,5,6,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate with MolForge

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Related Compounds

methyl (4S)-4-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 99573346
methyl (4R)-4-(10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate
CID 145266194
ethane;methyl (4R)-4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate
CID 145213930
methyl (4R)-4-[(5R,8S,9S,10S,11S,13R,14S,17R)-11-hydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 99571783
methyl (4S)-4-[(5S,8S,9S,10S,13R,14S,17R)-7-(carbamoylhydrazinylidene)-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 162811862
methyl (4R)-4-[(1R,3aS,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]pentanoate
CID 71100147
methyl (4R)-4-(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)pentanoate
CID 144967382
methyl 4-[(3R,5S,8R,9S,10S,13R,14S)-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]pentanoate
CID 138656276
methyl (4R)-4-[(3R,5R,10R,13R)-3-hydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 167344834
methyl (4R)-4-[(3R,5S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 14237015
methyl (4R)-4-[(2S,5R,7R,11R,12S,15R,16R)-5-hydroxy-2,16-dimethyl-15-tetracyclo[9.7.0.02,7.012,16]octadecanyl]pentanoate
CID 140901429
methyl (4S)-4-[(1R,2R,4S,5S,6S,9R,10R,13R,18S)-5,18-dimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecan-6-yl]pentanoate
CID 125029398

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(8S,17R)-9-amino-8,10,13-trimethyl-7-oxo-1,2,3,4,5,6,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The IUPAC name of methyl 4-[(8S,17R)-9-amino-8,10,13-trimethyl-7-oxo-1,2,3,4,5,6,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (CID 145341184) is methyl 4-[(8S,17R)-9-amino-8,10,13-trimethyl-7-oxo-1,2,3,4,5,6,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.
What is the SMILES notation for methyl 4-[(8S,17R)-9-amino-8,10,13-trimethyl-7-oxo-1,2,3,4,5,6,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The canonical SMILES for methyl 4-[(8S,17R)-9-amino-8,10,13-trimethyl-7-oxo-1,2,3,4,5,6,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate is COC(=O)CCC(C)[C@H]1CCC2C1(C)CCC1(N)C3(C)CCCCC3CC(=O)[C@@]21C.
What is the InChIKey of methyl 4-[(8S,17R)-9-amino-8,10,13-trimethyl-7-oxo-1,2,3,4,5,6,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The InChIKey is RDBSJSUGMCUMJD-DMRYWTMMSA-N. The full InChI is InChI=1S/C26H43NO3/c1-17(9-12-22(29)30-5)19-10-11-20-23(19,2)14-15-26(27)24(3)13-7-6-8-18(24)16-21(28)25(20,26)4/h17-20H,6-16,27H2,1-5H3/t17?,18?,19-,20?,23?,24?,25-,26?/m1/s1.
What are the key properties of methyl 4-[(8S,17R)-9-amino-8,10,13-trimethyl-7-oxo-1,2,3,4,5,6,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
methyl 4-[(8S,17R)-9-amino-8,10,13-trimethyl-7-oxo-1,2,3,4,5,6,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 417.63 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(8S,17R)-9-amino-8,10,13-trimethyl-7-oxo-1,2,3,4,5,6,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 145341184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).