2-[[(13S,15R,17E)-2-tert-butyl-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]acetic acid

C33H46N4O4S — CID 138469416

IUPAC2-[[(13S,15R,17E)-2-tert-butyl-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]acetic acid
SMILESCO/N=C1\CC(CCC(=O)Nc2ncc(C)s2)C2C3CCc4cc(N(C)CC(=O)O)c(C(C)(C)C)cc4C3CC[C@]12C
InChIInChI=1S/C33H46N4O4S/c1-19-17-34-31(42-19)35-28(38)11-9-21-15-27(36-41-7)33(5)13-12-22-23(30(21)33)10-8-20-14-26(37(6)18-29(39)40)25(16-24(20)22)32(2,3)4/h14,16-17,21-23,30H,8-13,15,18H2,1-7H3,(H,39,40)(H,34,35,38)/b36-27+/t21?,22?,23?,30?,33-/m1/s1
InChIKeyCFCDVWKMSOYMBK-JJFGVDOESA-N
MW594.82 g/mol
LogP6.77
Rot. Bonds8

About 2-[[(13S,15R,17E)-2-tert-butyl-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]acetic acid

2-[[(13S,15R,17E)-2-tert-butyl-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]acetic acid (PubChem CID 138469416) has the molecular formula C33H46N4O4S and a molecular weight of 594.82 g/mol. Its IUPAC name is 2-[[(13S,15R,17E)-2-tert-butyl-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]acetic acid.

Molecular Properties

Compound Name2-[[(13S,15R,17E)-2-tert-butyl-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]acetic acid
PubChem CID138469416
Molecular FormulaC33H46N4O4S
Molecular Weight594.82 g/mol
Exact Mass594.32
IUPAC Name2-[[(13S,15R,17E)-2-tert-butyl-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]acetic acid
SMILESCO/N=C1\CC(CCC(=O)Nc2ncc(C)s2)C2C3CCc4cc(N(C)CC(=O)O)c(C(C)(C)C)cc4C3CC[C@]12C
InChIInChI=1S/C33H46N4O4S/c1-19-17-34-31(42-19)35-28(38)11-9-21-15-27(36-41-7)33(5)13-12-22-23(30(21)33)10-8-20-14-26(37(6)18-29(39)40)25(16-24(20)22)32(2,3)4/h14,16-17,21-23,30H,8-13,15,18H2,1-7H3,(H,39,40)(H,34,35,38)/b36-27+/t21?,22?,23?,30?,33-/m1/s1
InChIKeyCFCDVWKMSOYMBK-JJFGVDOESA-N
XLogP6.77
TPSA104.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.82
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[(13S,15R,17E)-2-tert-butyl-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]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(13S,15R,17E)-2-tert-butyl-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]acetic acid?
The IUPAC name of 2-[[(13S,15R,17E)-2-tert-butyl-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]acetic acid (CID 138469416) is 2-[[(13S,15R,17E)-2-tert-butyl-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]acetic acid.
What is the SMILES notation for 2-[[(13S,15R,17E)-2-tert-butyl-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]acetic acid?
The canonical SMILES for 2-[[(13S,15R,17E)-2-tert-butyl-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]acetic acid is CO/N=C1\CC(CCC(=O)Nc2ncc(C)s2)C2C3CCc4cc(N(C)CC(=O)O)c(C(C)(C)C)cc4C3CC[C@]12C.
What is the InChIKey of 2-[[(13S,15R,17E)-2-tert-butyl-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]acetic acid?
The InChIKey is CFCDVWKMSOYMBK-JJFGVDOESA-N. The full InChI is InChI=1S/C33H46N4O4S/c1-19-17-34-31(42-19)35-28(38)11-9-21-15-27(36-41-7)33(5)13-12-22-23(30(21)33)10-8-20-14-26(37(6)18-29(39)40)25(16-24(20)22)32(2,3)4/h14,16-17,21-23,30H,8-13,15,18H2,1-7H3,(H,39,40)(H,34,35,38)/b36-27+/t21?,22?,23?,30?,33-/m1/s1.
What are the key properties of 2-[[(13S,15R,17E)-2-tert-butyl-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]acetic acid?
2-[[(13S,15R,17E)-2-tert-butyl-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]acetic acid has a molecular weight of 594.82 g/mol, XLogP of 6.77, 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-tert-butyl-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]acetic acid is sourced from PubChem (CID 138469416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).