[(13S,15R,17S)-17-hydroxy-3-methoxy-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] methanesulfonate

C27H36N2O6S2 — CID 153320733

IUPAC[(13S,15R,17S)-17-hydroxy-3-methoxy-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] methanesulfonate
SMILESCOc1ccc2c(c1)CCC1C2CC[C@@]2(C)C1C(CCC(=O)Nc1ncc(C)s1)C[C@]2(O)OS(C)(=O)=O
InChIInChI=1S/C27H36N2O6S2/c1-16-15-28-25(36-16)29-23(30)10-6-18-14-27(31,35-37(4,32)33)26(2)12-11-21-20-9-7-19(34-3)13-17(20)5-8-22(21)24(18)26/h7,9,13,15,18,21-22,24,31H,5-6,8,10-12,14H2,1-4H3,(H,28,29,30)/t18?,21?,22?,24?,26-,27-/m0/s1
InChIKeyXMTGMCBKRKAVPY-CZGFWCNGSA-N
MW548.73 g/mol
LogP4.63
Rot. Bonds7

About [(13S,15R,17S)-17-hydroxy-3-methoxy-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] methanesulfonate

[(13S,15R,17S)-17-hydroxy-3-methoxy-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] methanesulfonate (PubChem CID 153320733) has the molecular formula C27H36N2O6S2 and a molecular weight of 548.73 g/mol. Its IUPAC name is [(13S,15R,17S)-17-hydroxy-3-methoxy-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] methanesulfonate.

Molecular Properties

Compound Name[(13S,15R,17S)-17-hydroxy-3-methoxy-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] methanesulfonate
PubChem CID153320733
Molecular FormulaC27H36N2O6S2
Molecular Weight548.73 g/mol
Exact Mass548.20
IUPAC Name[(13S,15R,17S)-17-hydroxy-3-methoxy-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] methanesulfonate
SMILESCOc1ccc2c(c1)CCC1C2CC[C@@]2(C)C1C(CCC(=O)Nc1ncc(C)s1)C[C@]2(O)OS(C)(=O)=O
InChIInChI=1S/C27H36N2O6S2/c1-16-15-28-25(36-16)29-23(30)10-6-18-14-27(31,35-37(4,32)33)26(2)12-11-21-20-9-7-19(34-3)13-17(20)5-8-22(21)24(18)26/h7,9,13,15,18,21-22,24,31H,5-6,8,10-12,14H2,1-4H3,(H,28,29,30)/t18?,21?,22?,24?,26-,27-/m0/s1
InChIKeyXMTGMCBKRKAVPY-CZGFWCNGSA-N
XLogP4.63
TPSA114.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.73
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(13S,15R,17S)-17-hydroxy-3-methoxy-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] methanesulfonate with MolForge

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Related Compounds

[(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] acetate
CID 153320735
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
[(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
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
3-(16-hydroxy-3-methoxy-13-methyl-17-oxo-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 146512907
3-[17-(2-amino-2-oxoethyl)-3,17-dihydroxy-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 123790319
3-[3,17-dihydroxy-17-(2-iminoethyl)-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 123477663
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
[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
3-[(13S,15R,17R)-17-(2H-azirin-2-ylmethyl)-3,17-dihydroxy-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 144765134
[(9S,13S,14S)-17,17-difluoro-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-3-yl]boronic acid
CID 143681779
3-[(13S,15R,17S)-3,17-dimethoxy-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide
CID 139418054

Frequently Asked Questions

What is the IUPAC name of [(13S,15R,17S)-17-hydroxy-3-methoxy-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] methanesulfonate?
The IUPAC name of [(13S,15R,17S)-17-hydroxy-3-methoxy-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] methanesulfonate (CID 153320733) is [(13S,15R,17S)-17-hydroxy-3-methoxy-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] methanesulfonate.
What is the SMILES notation for [(13S,15R,17S)-17-hydroxy-3-methoxy-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] methanesulfonate?
The canonical SMILES for [(13S,15R,17S)-17-hydroxy-3-methoxy-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] methanesulfonate is COc1ccc2c(c1)CCC1C2CC[C@@]2(C)C1C(CCC(=O)Nc1ncc(C)s1)C[C@]2(O)OS(C)(=O)=O.
What is the InChIKey of [(13S,15R,17S)-17-hydroxy-3-methoxy-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] methanesulfonate?
The InChIKey is XMTGMCBKRKAVPY-CZGFWCNGSA-N. The full InChI is InChI=1S/C27H36N2O6S2/c1-16-15-28-25(36-16)29-23(30)10-6-18-14-27(31,35-37(4,32)33)26(2)12-11-21-20-9-7-19(34-3)13-17(20)5-8-22(21)24(18)26/h7,9,13,15,18,21-22,24,31H,5-6,8,10-12,14H2,1-4H3,(H,28,29,30)/t18?,21?,22?,24?,26-,27-/m0/s1.
What are the key properties of [(13S,15R,17S)-17-hydroxy-3-methoxy-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] methanesulfonate?
[(13S,15R,17S)-17-hydroxy-3-methoxy-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] methanesulfonate has a molecular weight of 548.73 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(13S,15R,17S)-17-hydroxy-3-methoxy-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] methanesulfonate is sourced from PubChem (CID 153320733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).