[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] pentanoate

C37H46N2O4S — CID 123622634

IUPAC[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] pentanoate
SMILESCCCCC(=O)OC1CC(CCC(=O)Nc2ncc(C)s2)C2C3CCc4cc(OCc5ccccc5)ccc4C3CCC12C
InChIInChI=1S/C37H46N2O4S/c1-4-5-11-34(41)43-32-21-27(13-17-33(40)39-36-38-22-24(2)44-36)35-31-15-12-26-20-28(42-23-25-9-7-6-8-10-25)14-16-29(26)30(31)18-19-37(32,35)3/h6-10,14,16,20,22,27,30-32,35H,4-5,11-13,15,17-19,21,23H2,1-3H3,(H,38,39,40)
InChIKeyNLGKYIZOIKOFDY-UHFFFAOYSA-N
MW614.85 g/mol
LogP8.63
Rot. Bonds11

About [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] pentanoate

[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] pentanoate (PubChem CID 123622634) has the molecular formula C37H46N2O4S and a molecular weight of 614.85 g/mol. Its IUPAC name is [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] pentanoate.

Molecular Properties

Compound Name[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] pentanoate
PubChem CID123622634
Molecular FormulaC37H46N2O4S
Molecular Weight614.85 g/mol
Exact Mass614.32
IUPAC Name[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] pentanoate
SMILESCCCCC(=O)OC1CC(CCC(=O)Nc2ncc(C)s2)C2C3CCc4cc(OCc5ccccc5)ccc4C3CCC12C
InChIInChI=1S/C37H46N2O4S/c1-4-5-11-34(41)43-32-21-27(13-17-33(40)39-36-38-22-24(2)44-36)35-31-15-12-26-20-28(42-23-25-9-7-6-8-10-25)14-16-29(26)30(31)18-19-37(32,35)3/h6-10,14,16,20,22,27,30-32,35H,4-5,11-13,15,17-19,21,23H2,1-3H3,(H,38,39,40)
InChIKeyNLGKYIZOIKOFDY-UHFFFAOYSA-N
XLogP8.63
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.85
LogP ≤ 58.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [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] pentanoate with MolForge

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Related Compounds

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
[3-methoxy-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2-(dimethylamino)acetate
CID 123522833
[(13S,15R,17S)-3-methoxy-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 86764291
[(13S,15R,17S)-3-hydroxy-15-[3-hydroxy-3-[(5-methyl-1,3-thiazol-2-yl)amino]propyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] dodecanoate
CID 144765084
methyl 3-(17-methoxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl)propanoate
CID 123259454
3-[17-[2-(dimethylamino)ethylamino]-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide
CID 123767270
4-[(13S,15R,17S)-17-hydroxy-13-methyl-3-(oxan-2-yloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)butanamide
CID 126714193
3-(16-methoxy-9-methyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,13(18),14,16-tetraen-3-yl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide
CID 130316048
sodium;hydride;4-[[(13S,15R)-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
CID 175061473
4-[[(13S,15R,17S)-3,17-dihydroxy-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoic acid
CID 153320729
3-[(13S,15R,17E)-17-ethoxyimino-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide
CID 87055656
3-[(8R,9S,13S,14S,15R)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide
CID 15950193

Frequently Asked Questions

What is the IUPAC name of [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] pentanoate?
The IUPAC name of [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] pentanoate (CID 123622634) is [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] pentanoate.
What is the SMILES notation for [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] pentanoate?
The canonical SMILES for [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] pentanoate is CCCCC(=O)OC1CC(CCC(=O)Nc2ncc(C)s2)C2C3CCc4cc(OCc5ccccc5)ccc4C3CCC12C.
What is the InChIKey of [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] pentanoate?
The InChIKey is NLGKYIZOIKOFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N2O4S/c1-4-5-11-34(41)43-32-21-27(13-17-33(40)39-36-38-22-24(2)44-36)35-31-15-12-26-20-28(42-23-25-9-7-6-8-10-25)14-16-29(26)30(31)18-19-37(32,35)3/h6-10,14,16,20,22,27,30-32,35H,4-5,11-13,15,17-19,21,23H2,1-3H3,(H,38,39,40).
What are the key properties of [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] pentanoate?
[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] pentanoate has a molecular weight of 614.85 g/mol, XLogP of 8.63, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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] pentanoate is sourced from PubChem (CID 123622634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).