2-[(13S,15R,17Z)-2,4-dibromo-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]-2-(dimethylamino)acetic acid;hydrochloride

C30H39Br2ClN4O4S — CID 121438579

About 2-[(13S,15R,17Z)-2,4-dibromo-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]-2-(dimethylamino)acetic acid;hydrochloride

2-[(13S,15R,17Z)-2,4-dibromo-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]-2-(dimethylamino)acetic acid;hydrochloride (PubChem CID 121438579) has the molecular formula C30H39Br2ClN4O4S and a molecular weight of 746.99 g/mol. Its IUPAC name is 2-[(13S,15R,17Z)-2,4-dibromo-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]-2-(dimethylamino)acetic acid;hydrochloride.

Molecular Properties

• Compound Name: 2-[(13S,15R,17Z)-2,4-dibromo-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]-2-(dimethylamino)acetic acid;hydrochloride
• PubChem CID: 121438579
• Molecular Formula: C30H39Br2ClN4O4S
• Molecular Weight: 746.99 g/mol
• Exact Mass: 744.07
• IUPAC Name: 2-[(13S,15R,17Z)-2,4-dibromo-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]-2-(dimethylamino)acetic acid;hydrochloride
• SMILES: CO/N=C1/CC(CCC(=O)Nc2ncc(C)s2)C2C3CCc4c(cc(Br)c(C(C(=O)O)N(C)C)c4Br)C3CC[C@]12C.Cl
• InChI: InChI=1S/C30H38Br2N4O4S.ClH/c1-15-14-33-29(41-15)34-23(37)9-6-16-12-22(35-40-5)30(2)11-10-17-18(25(16)30)7-8-19-20(17)13-21(31)24(26(19)32)27(28(38)39)36(3)4;/h13-14,16-18,25,27H,6-12H2,1-5H3,(H,38,39)(H,33,34,37);1H/b35-22-;/t16?,17?,18?,25?,27?,30-;/m1./s1
• InChIKey: XIPDYQTYLSRWSB-GCHUIJPGSA-N
• XLogP: 7.59
• TPSA: 104.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.99
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(13S,15R,17Z)-2,4-dibromo-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]-2-(dimethylamino)acetic acid;hydrochloride?

The IUPAC name of 2-[(13S,15R,17Z)-2,4-dibromo-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]-2-(dimethylamino)acetic acid;hydrochloride (CID 121438579) is 2-[(13S,15R,17Z)-2,4-dibromo-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]-2-(dimethylamino)acetic acid;hydrochloride.

What is the SMILES notation for 2-[(13S,15R,17Z)-2,4-dibromo-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]-2-(dimethylamino)acetic acid;hydrochloride?

The canonical SMILES for 2-[(13S,15R,17Z)-2,4-dibromo-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]-2-(dimethylamino)acetic acid;hydrochloride is CO/N=C1/CC(CCC(=O)Nc2ncc(C)s2)C2C3CCc4c(cc(Br)c(C(C(=O)O)N(C)C)c4Br)C3CC[C@]12C.Cl.

What is the InChIKey of 2-[(13S,15R,17Z)-2,4-dibromo-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]-2-(dimethylamino)acetic acid;hydrochloride?

The InChIKey is XIPDYQTYLSRWSB-GCHUIJPGSA-N. The full InChI is InChI=1S/C30H38Br2N4O4S.ClH/c1-15-14-33-29(41-15)34-23(37)9-6-16-12-22(35-40-5)30(2)11-10-17-18(25(16)30)7-8-19-20(17)13-21(31)24(26(19)32)27(28(38)39)36(3)4;/h13-14,16-18,25,27H,6-12H2,1-5H3,(H,38,39)(H,33,34,37);1H/b35-22-;/t16?,17?,18?,25?,27?,30-;/m1./s1.

What are the key properties of 2-[(13S,15R,17Z)-2,4-dibromo-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]-2-(dimethylamino)acetic acid;hydrochloride?

2-[(13S,15R,17Z)-2,4-dibromo-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]-2-(dimethylamino)acetic acid;hydrochloride has a molecular weight of 746.99 g/mol, XLogP of 7.59, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(13S,15R,17Z)-2,4-dibromo-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]-2-(dimethylamino)acetic acid;hydrochloride is sourced from PubChem (CID 121438579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).