[2-[(8S,10S,11S,13S)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[4-[(dihydroxyamino)oxymethyl]benzoyl]amino]-3-hydroxypropanoate

C32H39FN2O10 — CID 89250214

IUPAC[2-[(8S,10S,11S,13S)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[4-[(dihydroxyamino)oxymethyl]benzoyl]amino]-3-hydroxypropanoate
SMILESC[C@]12C[C@H](O)C3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)C1CCC2C(=O)COC(=O)C(CO)NC(=O)c1ccc(CON(O)O)cc1
InChIInChI=1S/C32H39FN2O10/c1-30-14-27(39)32(33)23(8-7-20-13-21(37)11-12-31(20,32)2)22(30)9-10-24(30)26(38)17-44-29(41)25(15-36)34-28(40)19-5-3-18(4-6-19)16-45-35(42)43/h3-6,11-13,22-25,27,36,39,42-43H,7-10,14-17H2,1-2H3,(H,34,40)/t22?,23-,24?,25?,27-,30-,31-,32?/m0/s1
InChIKeyJAICTKIEMPIUAA-NZVCLXQOSA-N
MW630.67 g/mol
LogP2.39
Rot. Bonds10

About [2-[(8S,10S,11S,13S)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[4-[(dihydroxyamino)oxymethyl]benzoyl]amino]-3-hydroxypropanoate

[2-[(8S,10S,11S,13S)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[4-[(dihydroxyamino)oxymethyl]benzoyl]amino]-3-hydroxypropanoate (PubChem CID 89250214) has the molecular formula C32H39FN2O10 and a molecular weight of 630.67 g/mol. Its IUPAC name is [2-[(8S,10S,11S,13S)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[4-[(dihydroxyamino)oxymethyl]benzoyl]amino]-3-hydroxypropanoate.

Molecular Properties

Compound Name[2-[(8S,10S,11S,13S)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[4-[(dihydroxyamino)oxymethyl]benzoyl]amino]-3-hydroxypropanoate
PubChem CID89250214
Molecular FormulaC32H39FN2O10
Molecular Weight630.67 g/mol
Exact Mass630.26
IUPAC Name[2-[(8S,10S,11S,13S)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[4-[(dihydroxyamino)oxymethyl]benzoyl]amino]-3-hydroxypropanoate
SMILESC[C@]12C[C@H](O)C3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)C1CCC2C(=O)COC(=O)C(CO)NC(=O)c1ccc(CON(O)O)cc1
InChIInChI=1S/C32H39FN2O10/c1-30-14-27(39)32(33)23(8-7-20-13-21(37)11-12-31(20,32)2)22(30)9-10-24(30)26(38)17-44-29(41)25(15-36)34-28(40)19-5-3-18(4-6-19)16-45-35(42)43/h3-6,11-13,22-25,27,36,39,42-43H,7-10,14-17H2,1-2H3,(H,34,40)/t22?,23-,24?,25?,27-,30-,31-,32?/m0/s1
InChIKeyJAICTKIEMPIUAA-NZVCLXQOSA-N
XLogP2.39
TPSA182.93 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.67
LogP ≤ 52.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [2-[(8S,10S,11S,13S)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[4-[(dihydroxyamino)oxymethyl]benzoyl]amino]-3-hydroxypropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[(8S,10S,11S,13S)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[4-[(dihydroxyamino)oxymethyl]benzoyl]amino]-3-hydroxypropanoate?
The IUPAC name of [2-[(8S,10S,11S,13S)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[4-[(dihydroxyamino)oxymethyl]benzoyl]amino]-3-hydroxypropanoate (CID 89250214) is [2-[(8S,10S,11S,13S)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[4-[(dihydroxyamino)oxymethyl]benzoyl]amino]-3-hydroxypropanoate.
What is the SMILES notation for [2-[(8S,10S,11S,13S)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[4-[(dihydroxyamino)oxymethyl]benzoyl]amino]-3-hydroxypropanoate?
The canonical SMILES for [2-[(8S,10S,11S,13S)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[4-[(dihydroxyamino)oxymethyl]benzoyl]amino]-3-hydroxypropanoate is C[C@]12C[C@H](O)C3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)C1CCC2C(=O)COC(=O)C(CO)NC(=O)c1ccc(CON(O)O)cc1.
What is the InChIKey of [2-[(8S,10S,11S,13S)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[4-[(dihydroxyamino)oxymethyl]benzoyl]amino]-3-hydroxypropanoate?
The InChIKey is JAICTKIEMPIUAA-NZVCLXQOSA-N. The full InChI is InChI=1S/C32H39FN2O10/c1-30-14-27(39)32(33)23(8-7-20-13-21(37)11-12-31(20,32)2)22(30)9-10-24(30)26(38)17-44-29(41)25(15-36)34-28(40)19-5-3-18(4-6-19)16-45-35(42)43/h3-6,11-13,22-25,27,36,39,42-43H,7-10,14-17H2,1-2H3,(H,34,40)/t22?,23-,24?,25?,27-,30-,31-,32?/m0/s1.
What are the key properties of [2-[(8S,10S,11S,13S)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[4-[(dihydroxyamino)oxymethyl]benzoyl]amino]-3-hydroxypropanoate?
[2-[(8S,10S,11S,13S)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[4-[(dihydroxyamino)oxymethyl]benzoyl]amino]-3-hydroxypropanoate has a molecular weight of 630.67 g/mol, XLogP of 2.39, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(8S,10S,11S,13S)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[4-[(dihydroxyamino)oxymethyl]benzoyl]amino]-3-hydroxypropanoate is sourced from PubChem (CID 89250214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).