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

C26H34N2O3S — CID 139418054

IUPAC3-[(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
SMILESCOc1ccc2c(c1)CCC1C2CC[C@H]2C1C(CCC(=O)Nc1ncc(C)s1)C[C@@H]2OC
InChIInChI=1S/C26H34N2O3S/c1-15-14-27-26(32-15)28-24(29)11-5-17-13-23(31-3)22-10-9-20-19-8-6-18(30-2)12-16(19)4-7-21(20)25(17)22/h6,8,12,14,17,20-23,25H,4-5,7,9-11,13H2,1-3H3,(H,27,28,29)/t17?,20?,21?,22-,23+,25?/m1/s1
InChIKeyRPIAGNRMLOMHHM-FLAARFIZSA-N
MW454.64 g/mol
LogP5.59
Rot. Bonds6

About 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

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 (PubChem CID 139418054) has the molecular formula C26H34N2O3S and a molecular weight of 454.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID139418054
Molecular FormulaC26H34N2O3S
Molecular Weight454.64 g/mol
Exact Mass454.23
IUPAC Name3-[(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
SMILESCOc1ccc2c(c1)CCC1C2CC[C@H]2C1C(CCC(=O)Nc1ncc(C)s1)C[C@@H]2OC
InChIInChI=1S/C26H34N2O3S/c1-15-14-27-26(32-15)28-24(29)11-5-17-13-23(31-3)22-10-9-20-19-8-6-18(30-2)12-16(19)4-7-21(20)25(17)22/h6,8,12,14,17,20-23,25H,4-5,7,9-11,13H2,1-3H3,(H,27,28,29)/t17?,20?,21?,22-,23+,25?/m1/s1
InChIKeyRPIAGNRMLOMHHM-FLAARFIZSA-N
XLogP5.59
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.64
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

[(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-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-(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
[(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
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
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
[(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
[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
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
4-hydroxy-6-[[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]oxane-2-carboxylic acid;methanol
CID 144765025
methyl 3,4,5-triacetyloxy-6-[[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]oxane-2-carboxylate
CID 123321167

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc2c(c1)CCC1C2CC[C@H]2C1C(CCC(=O)Nc1ncc(C)s1)C[C@@H]2OC.
What is the InChIKey of 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?
The InChIKey is RPIAGNRMLOMHHM-FLAARFIZSA-N. The full InChI is InChI=1S/C26H34N2O3S/c1-15-14-27-26(32-15)28-24(29)11-5-17-13-23(31-3)22-10-9-20-19-8-6-18(30-2)12-16(19)4-7-21(20)25(17)22/h6,8,12,14,17,20-23,25H,4-5,7,9-11,13H2,1-3H3,(H,27,28,29)/t17?,20?,21?,22-,23+,25?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 454.64 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139418054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).