2-[[(13S,15R,17E)-2,4-diiodo-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

C30H38I2N4O4S — CID 121438597

IUPAC2-[[(13S,15R,17E)-2,4-diiodo-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)C2C3CCc4c(cc(I)c(N(C)C(C)C(=O)O)c4I)C3CC[C@]12C
InChIInChI=1S/C30H38I2N4O4S/c1-15-14-33-29(41-15)34-24(37)9-6-17-12-23(35-40-5)30(3)11-10-18-19(25(17)30)7-8-20-21(18)13-22(31)27(26(20)32)36(4)16(2)28(38)39/h13-14,16-19,25H,6-12H2,1-5H3,(H,38,39)(H,33,34,37)/b35-23+/t16?,17?,18?,19?,25?,30-/m1/s1
InChIKeyKMLKZDPGIZYPHQ-UKKNERLPSA-N
MW804.53 g/mol
LogP7.07
Rot. Bonds8

About 2-[[(13S,15R,17E)-2,4-diiodo-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)-2,4-diiodo-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 121438597) has the molecular formula C30H38I2N4O4S and a molecular weight of 804.53 g/mol. Its IUPAC name is 2-[[(13S,15R,17E)-2,4-diiodo-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)-2,4-diiodo-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 CID121438597
Molecular FormulaC30H38I2N4O4S
Molecular Weight804.53 g/mol
Exact Mass804.07
IUPAC Name2-[[(13S,15R,17E)-2,4-diiodo-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)C2C3CCc4c(cc(I)c(N(C)C(C)C(=O)O)c4I)C3CC[C@]12C
InChIInChI=1S/C30H38I2N4O4S/c1-15-14-33-29(41-15)34-24(37)9-6-17-12-23(35-40-5)30(3)11-10-18-19(25(17)30)7-8-20-21(18)13-22(31)27(26(20)32)36(4)16(2)28(38)39/h13-14,16-19,25H,6-12H2,1-5H3,(H,38,39)(H,33,34,37)/b35-23+/t16?,17?,18?,19?,25?,30-/m1/s1
InChIKeyKMLKZDPGIZYPHQ-UKKNERLPSA-N
XLogP7.07
TPSA104.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.53
LogP ≤ 57.07
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)-2,4-diiodo-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)-2,4-diiodo-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 121438597) is 2-[[(13S,15R,17E)-2,4-diiodo-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)-2,4-diiodo-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)-2,4-diiodo-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)C2C3CCc4c(cc(I)c(N(C)C(C)C(=O)O)c4I)C3CC[C@]12C.
What is the InChIKey of 2-[[(13S,15R,17E)-2,4-diiodo-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 KMLKZDPGIZYPHQ-UKKNERLPSA-N. The full InChI is InChI=1S/C30H38I2N4O4S/c1-15-14-33-29(41-15)34-24(37)9-6-17-12-23(35-40-5)30(3)11-10-18-19(25(17)30)7-8-20-21(18)13-22(31)27(26(20)32)36(4)16(2)28(38)39/h13-14,16-19,25H,6-12H2,1-5H3,(H,38,39)(H,33,34,37)/b35-23+/t16?,17?,18?,19?,25?,30-/m1/s1.
What are the key properties of 2-[[(13S,15R,17E)-2,4-diiodo-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)-2,4-diiodo-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 804.53 g/mol, XLogP of 7.07, 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)-2,4-diiodo-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 121438597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).