[(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] 2-(methylamino)acetate

C33H46N4O4S — CID 121439989

IUPAC[(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] 2-(methylamino)acetate
SMILESCNCC(=O)Oc1cc2c(cc1C(C)(C)C)C1CC[C@]3(C)/C(=N/OC)CC(CCC(=O)Nc4ncc(C)s4)C3C1CC2
InChIInChI=1S/C33H46N4O4S/c1-19-17-35-31(42-19)36-28(38)11-9-21-15-27(37-40-7)33(5)13-12-22-23(30(21)33)10-8-20-14-26(41-29(39)18-34-6)25(16-24(20)22)32(2,3)4/h14,16-17,21-23,30,34H,8-13,15,18H2,1-7H3,(H,35,36,38)/b37-27+/t21?,22?,23?,30?,33-/m1/s1
InChIKeyAWHRYMVGYBQMMV-JBFZHFCOSA-N
MW594.82 g/mol
LogP6.38
Rot. Bonds8

About [(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] 2-(methylamino)acetate

[(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] 2-(methylamino)acetate (PubChem CID 121439989) has the molecular formula C33H46N4O4S and a molecular weight of 594.82 g/mol. Its IUPAC name is [(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] 2-(methylamino)acetate.

Molecular Properties

Compound Name[(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] 2-(methylamino)acetate
PubChem CID121439989
Molecular FormulaC33H46N4O4S
Molecular Weight594.82 g/mol
Exact Mass594.32
IUPAC Name[(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] 2-(methylamino)acetate
SMILESCNCC(=O)Oc1cc2c(cc1C(C)(C)C)C1CC[C@]3(C)/C(=N/OC)CC(CCC(=O)Nc4ncc(C)s4)C3C1CC2
InChIInChI=1S/C33H46N4O4S/c1-19-17-35-31(42-19)36-28(38)11-9-21-15-27(37-40-7)33(5)13-12-22-23(30(21)33)10-8-20-14-26(41-29(39)18-34-6)25(16-24(20)22)32(2,3)4/h14,16-17,21-23,30,34H,8-13,15,18H2,1-7H3,(H,35,36,38)/b37-27+/t21?,22?,23?,30?,33-/m1/s1
InChIKeyAWHRYMVGYBQMMV-JBFZHFCOSA-N
XLogP6.38
TPSA101.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.82
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(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] 2-(methylamino)acetate with MolForge

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Related Compounds

[(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] 2-morpholin-4-ylacetate
CID 121440031
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
3-[(13S,15R,17E)-3-hydroxy-2-iodo-17-methoxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide
CID 87055082
3-[(17E)-2-fluoro-3-hydroxy-17-methoxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide
CID 130316040
3-[(17E)-2-chloro-3-hydroxy-17-methoxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide
CID 130315930
3-[(15R,17E,18S)-17-methoxyimino-18-methyl-7-oxa-5-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2,4(8),5,9-tetraen-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide
CID 87055826
3-O-tert-butyl 1-O-[(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] 2-(methylamino)propanedioate
CID 140823652
3-[(15R)-2-tert-butyl-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide
CID 144765048
3-[(17E)-3-hydroxy-17-methoxyimino-2,4,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide
CID 144765071
3-[(17E)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide
CID 130316012
3-[(17E)-17-methoxyimino-18-methyl-6-oxa-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-2(10),3,5(9),7-tetraen-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide
CID 130316006
3-[(13S,15R,17E)-4-chloro-3-hydroxy-17-methoxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide
CID 87055249

Frequently Asked Questions

What is the IUPAC name of [(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] 2-(methylamino)acetate?
The IUPAC name of [(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] 2-(methylamino)acetate (CID 121439989) is [(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] 2-(methylamino)acetate.
What is the SMILES notation for [(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] 2-(methylamino)acetate?
The canonical SMILES for [(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] 2-(methylamino)acetate is CNCC(=O)Oc1cc2c(cc1C(C)(C)C)C1CC[C@]3(C)/C(=N/OC)CC(CCC(=O)Nc4ncc(C)s4)C3C1CC2.
What is the InChIKey of [(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] 2-(methylamino)acetate?
The InChIKey is AWHRYMVGYBQMMV-JBFZHFCOSA-N. The full InChI is InChI=1S/C33H46N4O4S/c1-19-17-35-31(42-19)36-28(38)11-9-21-15-27(37-40-7)33(5)13-12-22-23(30(21)33)10-8-20-14-26(41-29(39)18-34-6)25(16-24(20)22)32(2,3)4/h14,16-17,21-23,30,34H,8-13,15,18H2,1-7H3,(H,35,36,38)/b37-27+/t21?,22?,23?,30?,33-/m1/s1.
What are the key properties of [(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] 2-(methylamino)acetate?
[(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] 2-(methylamino)acetate has a molecular weight of 594.82 g/mol, XLogP of 6.38, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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] 2-(methylamino)acetate is sourced from PubChem (CID 121439989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).