1-[(13S,15R,17E)-17-methoxyimino-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]pyrrolidine-2-carboxylic acid;hydrochloride

C31H41ClN4O4S — CID 121438605

IUPAC1-[(13S,15R,17E)-17-methoxyimino-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]pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCO/N=C1\CC(CCC(=O)Nc2ncc(C)s2)C2C3CCc4cc(N5CCCC5C(=O)O)ccc4C3CC[C@]12C.Cl
InChIInChI=1S/C31H40N4O4S.ClH/c1-18-17-32-30(40-18)33-27(36)11-7-20-16-26(34-39-3)31(2)13-12-23-22-10-8-21(35-14-4-5-25(35)29(37)38)15-19(22)6-9-24(23)28(20)31;/h8,10,15,17,20,23-25,28H,4-7,9,11-14,16H2,1-3H3,(H,37,38)(H,32,33,36);1H/b34-26+;/t20?,23?,24?,25?,28?,31-;/m1./s1
InChIKeyOFZMDCFTKXAJLR-CRHFLLHWSA-N
MW601.21 g/mol
LogP6.43
Rot. Bonds7

About 1-[(13S,15R,17E)-17-methoxyimino-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]pyrrolidine-2-carboxylic acid;hydrochloride

1-[(13S,15R,17E)-17-methoxyimino-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]pyrrolidine-2-carboxylic acid;hydrochloride (PubChem CID 121438605) has the molecular formula C31H41ClN4O4S and a molecular weight of 601.21 g/mol. Its IUPAC name is 1-[(13S,15R,17E)-17-methoxyimino-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]pyrrolidine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[(13S,15R,17E)-17-methoxyimino-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]pyrrolidine-2-carboxylic acid;hydrochloride
PubChem CID121438605
Molecular FormulaC31H41ClN4O4S
Molecular Weight601.21 g/mol
Exact Mass600.25
IUPAC Name1-[(13S,15R,17E)-17-methoxyimino-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]pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCO/N=C1\CC(CCC(=O)Nc2ncc(C)s2)C2C3CCc4cc(N5CCCC5C(=O)O)ccc4C3CC[C@]12C.Cl
InChIInChI=1S/C31H40N4O4S.ClH/c1-18-17-32-30(40-18)33-27(36)11-7-20-16-26(34-39-3)31(2)13-12-23-22-10-8-21(35-14-4-5-25(35)29(37)38)15-19(22)6-9-24(23)28(20)31;/h8,10,15,17,20,23-25,28H,4-7,9,11-14,16H2,1-3H3,(H,37,38)(H,32,33,36);1H/b34-26+;/t20?,23?,24?,25?,28?,31-;/m1./s1
InChIKeyOFZMDCFTKXAJLR-CRHFLLHWSA-N
XLogP6.43
TPSA104.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.21
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(13S,15R,17E)-17-methoxyimino-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]pyrrolidine-2-carboxylic acid;hydrochloride?
The IUPAC name of 1-[(13S,15R,17E)-17-methoxyimino-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]pyrrolidine-2-carboxylic acid;hydrochloride (CID 121438605) is 1-[(13S,15R,17E)-17-methoxyimino-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]pyrrolidine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[(13S,15R,17E)-17-methoxyimino-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]pyrrolidine-2-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[(13S,15R,17E)-17-methoxyimino-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]pyrrolidine-2-carboxylic acid;hydrochloride is CO/N=C1\CC(CCC(=O)Nc2ncc(C)s2)C2C3CCc4cc(N5CCCC5C(=O)O)ccc4C3CC[C@]12C.Cl.
What is the InChIKey of 1-[(13S,15R,17E)-17-methoxyimino-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]pyrrolidine-2-carboxylic acid;hydrochloride?
The InChIKey is OFZMDCFTKXAJLR-CRHFLLHWSA-N. The full InChI is InChI=1S/C31H40N4O4S.ClH/c1-18-17-32-30(40-18)33-27(36)11-7-20-16-26(34-39-3)31(2)13-12-23-22-10-8-21(35-14-4-5-25(35)29(37)38)15-19(22)6-9-24(23)28(20)31;/h8,10,15,17,20,23-25,28H,4-7,9,11-14,16H2,1-3H3,(H,37,38)(H,32,33,36);1H/b34-26+;/t20?,23?,24?,25?,28?,31-;/m1./s1.
What are the key properties of 1-[(13S,15R,17E)-17-methoxyimino-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]pyrrolidine-2-carboxylic acid;hydrochloride?
1-[(13S,15R,17E)-17-methoxyimino-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]pyrrolidine-2-carboxylic acid;hydrochloride has a molecular weight of 601.21 g/mol, XLogP of 6.43, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(13S,15R,17E)-17-methoxyimino-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]pyrrolidine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 121438605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).