2-[(13S,15R,17S)-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid

C37H46N2O4S — CID 175048599

IUPAC2-[(13S,15R,17S)-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILESCCCC(C(=O)O)[C@@H]1CC(CCC(=O)Nc2ncc(C)s2)C2C3CCc4cc(OCc5ccccc5)ccc4C3CC[C@]21C
InChIInChI=1S/C37H46N2O4S/c1-4-8-31(35(41)42)32-20-26(12-16-33(40)39-36-38-21-23(2)44-36)34-30-14-11-25-19-27(43-22-24-9-6-5-7-10-24)13-15-28(25)29(30)17-18-37(32,34)3/h5-7,9-10,13,15,19,21,26,29-32,34H,4,8,11-12,14,16-18,20,22H2,1-3H3,(H,41,42)(H,38,39,40)/t26?,29?,30?,31?,32-,34?,37-/m0/s1
InChIKeyWJHIXISHJOVJHY-XEEABGNOSA-N
MW614.85 g/mol
LogP8.65
Rot. Bonds11

About 2-[(13S,15R,17S)-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid

2-[(13S,15R,17S)-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid (PubChem CID 175048599) has the molecular formula C37H46N2O4S and a molecular weight of 614.85 g/mol. Its IUPAC name is 2-[(13S,15R,17S)-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid.

Molecular Properties

Compound Name2-[(13S,15R,17S)-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
PubChem CID175048599
Molecular FormulaC37H46N2O4S
Molecular Weight614.85 g/mol
Exact Mass614.32
IUPAC Name2-[(13S,15R,17S)-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILESCCCC(C(=O)O)[C@@H]1CC(CCC(=O)Nc2ncc(C)s2)C2C3CCc4cc(OCc5ccccc5)ccc4C3CC[C@]21C
InChIInChI=1S/C37H46N2O4S/c1-4-8-31(35(41)42)32-20-26(12-16-33(40)39-36-38-21-23(2)44-36)34-30-14-11-25-19-27(43-22-24-9-6-5-7-10-24)13-15-28(25)29(30)17-18-37(32,34)3/h5-7,9-10,13,15,19,21,26,29-32,34H,4,8,11-12,14,16-18,20,22H2,1-3H3,(H,41,42)(H,38,39,40)/t26?,29?,30?,31?,32-,34?,37-/m0/s1
InChIKeyWJHIXISHJOVJHY-XEEABGNOSA-N
XLogP8.65
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.85
LogP ≤ 58.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(13S,15R,17S)-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(13S,15R,17S)-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid?
The IUPAC name of 2-[(13S,15R,17S)-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid (CID 175048599) is 2-[(13S,15R,17S)-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid.
What is the SMILES notation for 2-[(13S,15R,17S)-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid?
The canonical SMILES for 2-[(13S,15R,17S)-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid is CCCC(C(=O)O)[C@@H]1CC(CCC(=O)Nc2ncc(C)s2)C2C3CCc4cc(OCc5ccccc5)ccc4C3CC[C@]21C.
What is the InChIKey of 2-[(13S,15R,17S)-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid?
The InChIKey is WJHIXISHJOVJHY-XEEABGNOSA-N. The full InChI is InChI=1S/C37H46N2O4S/c1-4-8-31(35(41)42)32-20-26(12-16-33(40)39-36-38-21-23(2)44-36)34-30-14-11-25-19-27(43-22-24-9-6-5-7-10-24)13-15-28(25)29(30)17-18-37(32,34)3/h5-7,9-10,13,15,19,21,26,29-32,34H,4,8,11-12,14,16-18,20,22H2,1-3H3,(H,41,42)(H,38,39,40)/t26?,29?,30?,31?,32-,34?,37-/m0/s1.
What are the key properties of 2-[(13S,15R,17S)-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid?
2-[(13S,15R,17S)-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid has a molecular weight of 614.85 g/mol, XLogP of 8.65, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(13S,15R,17S)-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid is sourced from PubChem (CID 175048599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).