2-[[(13S,15R,17E)-2-iodo-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]-methylamino]propanoic acid

C30H39IN4O4S — CID 121438629

IUPAC2-[[(13S,15R,17E)-2-iodo-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]-methylamino]propanoic acid
SMILESCO/N=C1\CC(CCC(=O)Nc2ncc(C)s2)C2C3CCc4cc(N(C)C(C)C(=O)O)c(I)cc4C3CC[C@]12C
InChIInChI=1S/C30H39IN4O4S/c1-16-15-32-29(40-16)33-26(36)9-7-19-13-25(34-39-5)30(3)11-10-20-21(27(19)30)8-6-18-12-24(23(31)14-22(18)20)35(4)17(2)28(37)38/h12,14-15,17,19-21,27H,6-11,13H2,1-5H3,(H,37,38)(H,32,33,36)/b34-25+/t17?,19?,20?,21?,27?,30-/m1/s1
InChIKeyLGHIKAOHIDFRGR-BAHRJPMESA-N
MW678.64 g/mol
LogP6.47
Rot. Bonds8

About 2-[[(13S,15R,17E)-2-iodo-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]-methylamino]propanoic acid

2-[[(13S,15R,17E)-2-iodo-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]-methylamino]propanoic acid (PubChem CID 121438629) has the molecular formula C30H39IN4O4S and a molecular weight of 678.64 g/mol. Its IUPAC name is 2-[[(13S,15R,17E)-2-iodo-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]-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[[(13S,15R,17E)-2-iodo-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]-methylamino]propanoic acid
PubChem CID121438629
Molecular FormulaC30H39IN4O4S
Molecular Weight678.64 g/mol
Exact Mass678.17
IUPAC Name2-[[(13S,15R,17E)-2-iodo-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]-methylamino]propanoic acid
SMILESCO/N=C1\CC(CCC(=O)Nc2ncc(C)s2)C2C3CCc4cc(N(C)C(C)C(=O)O)c(I)cc4C3CC[C@]12C
InChIInChI=1S/C30H39IN4O4S/c1-16-15-32-29(40-16)33-26(36)9-7-19-13-25(34-39-5)30(3)11-10-20-21(27(19)30)8-6-18-12-24(23(31)14-22(18)20)35(4)17(2)28(37)38/h12,14-15,17,19-21,27H,6-11,13H2,1-5H3,(H,37,38)(H,32,33,36)/b34-25+/t17?,19?,20?,21?,27?,30-/m1/s1
InChIKeyLGHIKAOHIDFRGR-BAHRJPMESA-N
XLogP6.47
TPSA104.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.64
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 2-[[(13S,15R,17E)-2-iodo-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]-methylamino]propanoic acid?
The IUPAC name of 2-[[(13S,15R,17E)-2-iodo-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]-methylamino]propanoic acid (CID 121438629) is 2-[[(13S,15R,17E)-2-iodo-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]-methylamino]propanoic acid.
What is the SMILES notation for 2-[[(13S,15R,17E)-2-iodo-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]-methylamino]propanoic acid?
The canonical SMILES for 2-[[(13S,15R,17E)-2-iodo-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]-methylamino]propanoic acid is CO/N=C1\CC(CCC(=O)Nc2ncc(C)s2)C2C3CCc4cc(N(C)C(C)C(=O)O)c(I)cc4C3CC[C@]12C.
What is the InChIKey of 2-[[(13S,15R,17E)-2-iodo-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]-methylamino]propanoic acid?
The InChIKey is LGHIKAOHIDFRGR-BAHRJPMESA-N. The full InChI is InChI=1S/C30H39IN4O4S/c1-16-15-32-29(40-16)33-26(36)9-7-19-13-25(34-39-5)30(3)11-10-20-21(27(19)30)8-6-18-12-24(23(31)14-22(18)20)35(4)17(2)28(37)38/h12,14-15,17,19-21,27H,6-11,13H2,1-5H3,(H,37,38)(H,32,33,36)/b34-25+/t17?,19?,20?,21?,27?,30-/m1/s1.
What are the key properties of 2-[[(13S,15R,17E)-2-iodo-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]-methylamino]propanoic acid?
2-[[(13S,15R,17E)-2-iodo-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]-methylamino]propanoic acid has a molecular weight of 678.64 g/mol, XLogP of 6.47, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(13S,15R,17E)-2-iodo-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]-methylamino]propanoic acid is sourced from PubChem (CID 121438629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).