(11S,17R)-N-(1,3-benzothiazol-2-yl)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxamide

C27H30N2O4S — CID 58362969

IUPAC(11S,17R)-N-(1,3-benzothiazol-2-yl)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxamide
SMILESCC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CC[C@]2(O)C(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C27H30N2O4S/c1-25-11-9-16(30)13-15(25)7-8-17-18-10-12-27(33,26(18,2)14-20(31)22(17)25)23(32)29-24-28-19-5-3-4-6-21(19)34-24/h3-6,9,11,13,17-18,20,22,31,33H,7-8,10,12,14H2,1-2H3,(H,28,29,32)/t17?,18?,20?,22?,25?,26?,27-/m0/s1
InChIKeyGBCNGRQDTBHSIW-CHVUIPLJSA-N
MW478.61 g/mol
LogP4.24
Rot. Bonds2

About (11S,17R)-N-(1,3-benzothiazol-2-yl)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxamide

(11S,17R)-N-(1,3-benzothiazol-2-yl)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxamide (PubChem CID 58362969) has the molecular formula C27H30N2O4S and a molecular weight of 478.61 g/mol. Its IUPAC name is (11S,17R)-N-(1,3-benzothiazol-2-yl)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxamide.

Molecular Properties

Compound Name(11S,17R)-N-(1,3-benzothiazol-2-yl)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxamide
PubChem CID58362969
Molecular FormulaC27H30N2O4S
Molecular Weight478.61 g/mol
Exact Mass478.19
IUPAC Name(11S,17R)-N-(1,3-benzothiazol-2-yl)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxamide
SMILESCC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CC[C@]2(O)C(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C27H30N2O4S/c1-25-11-9-16(30)13-15(25)7-8-17-18-10-12-27(33,26(18,2)14-20(31)22(17)25)23(32)29-24-28-19-5-3-4-6-21(19)34-24/h3-6,9,11,13,17-18,20,22,31,33H,7-8,10,12,14H2,1-2H3,(H,28,29,32)/t17?,18?,20?,22?,25?,26?,27-/m0/s1
InChIKeyGBCNGRQDTBHSIW-CHVUIPLJSA-N
XLogP4.24
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.61
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (11S,17R)-N-(1,3-benzothiazol-2-yl)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxamide with MolForge

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Related Compounds

11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 3802011
methyl (17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate
CID 59787937
(8S,9S,10R,13S,14S,17R)-17-(2-amino-2-hydroxyacetyl)-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 68553226
2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoacetic acid
CID 22874602
(8S,9S,10S,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 57358722
(11S,17R)-11,17-dihydroxy-10,13-dimethyl-N-[(S)-(4-methylphenyl)sulfinyl]-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxamide
CID 58363060
(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 57403536
17-(2-aminoacetyl)-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;hydrochloride
CID 53395215
[2-[(8R,9S,10S,11S,13S,14R,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 51398077
propan-2-yl 11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate
CID 20612642
(17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-[(6-methyl-2-pyridinyl)sulfanyl]acetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 160793894
11,17-dihydroxy-10,13-dimethyl-17-[2-(1-sulfanylethoxy)acetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 123889389

Frequently Asked Questions

What is the IUPAC name of (11S,17R)-N-(1,3-benzothiazol-2-yl)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxamide?
The IUPAC name of (11S,17R)-N-(1,3-benzothiazol-2-yl)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxamide (CID 58362969) is (11S,17R)-N-(1,3-benzothiazol-2-yl)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxamide.
What is the SMILES notation for (11S,17R)-N-(1,3-benzothiazol-2-yl)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxamide?
The canonical SMILES for (11S,17R)-N-(1,3-benzothiazol-2-yl)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxamide is CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CC[C@]2(O)C(=O)Nc1nc2ccccc2s1.
What is the InChIKey of (11S,17R)-N-(1,3-benzothiazol-2-yl)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxamide?
The InChIKey is GBCNGRQDTBHSIW-CHVUIPLJSA-N. The full InChI is InChI=1S/C27H30N2O4S/c1-25-11-9-16(30)13-15(25)7-8-17-18-10-12-27(33,26(18,2)14-20(31)22(17)25)23(32)29-24-28-19-5-3-4-6-21(19)34-24/h3-6,9,11,13,17-18,20,22,31,33H,7-8,10,12,14H2,1-2H3,(H,28,29,32)/t17?,18?,20?,22?,25?,26?,27-/m0/s1.
What are the key properties of (11S,17R)-N-(1,3-benzothiazol-2-yl)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxamide?
(11S,17R)-N-(1,3-benzothiazol-2-yl)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxamide has a molecular weight of 478.61 g/mol, XLogP of 4.24, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,17R)-N-(1,3-benzothiazol-2-yl)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxamide is sourced from PubChem (CID 58362969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).