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

C33H41NO10 — CID 89141339

IUPAC[2-[(8S,9S,10R,11S,13S,14S,17R)-17-(2-ethoxy-2-oxoethyl)-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[(dihydroxyamino)oxymethyl]benzoate
SMILESCCOC(=O)C[C@]1(C(=O)COC(=O)c2ccc(CON(O)O)cc2)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
InChIInChI=1S/C33H41NO10/c1-4-42-28(38)17-33(27(37)19-43-30(39)21-7-5-20(6-8-21)18-44-34(40)41)14-12-25-24-10-9-22-15-23(35)11-13-31(22,2)29(24)26(36)16-32(25,33)3/h5-8,11,13,15,24-26,29,36,40-41H,4,9-10,12,14,16-19H2,1-3H3/t24-,25-,26-,29+,31-,32-,33-/m0/s1
InChIKeyICFRHDQDUCWDNK-UDFRVNSKSA-N
MW611.69 g/mol
LogP4.14
Rot. Bonds10

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

[2-[(8S,9S,10R,11S,13S,14S,17R)-17-(2-ethoxy-2-oxoethyl)-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[(dihydroxyamino)oxymethyl]benzoate (PubChem CID 89141339) has the molecular formula C33H41NO10 and a molecular weight of 611.69 g/mol. Its IUPAC name is [2-[(8S,9S,10R,11S,13S,14S,17R)-17-(2-ethoxy-2-oxoethyl)-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[(dihydroxyamino)oxymethyl]benzoate.

Molecular Properties

Compound Name[2-[(8S,9S,10R,11S,13S,14S,17R)-17-(2-ethoxy-2-oxoethyl)-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[(dihydroxyamino)oxymethyl]benzoate
PubChem CID89141339
Molecular FormulaC33H41NO10
Molecular Weight611.69 g/mol
Exact Mass611.27
IUPAC Name[2-[(8S,9S,10R,11S,13S,14S,17R)-17-(2-ethoxy-2-oxoethyl)-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[(dihydroxyamino)oxymethyl]benzoate
SMILESCCOC(=O)C[C@]1(C(=O)COC(=O)c2ccc(CON(O)O)cc2)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
InChIInChI=1S/C33H41NO10/c1-4-42-28(38)17-33(27(37)19-43-30(39)21-7-5-20(6-8-21)18-44-34(40)41)14-12-25-24-10-9-22-15-23(35)11-13-31(22,2)29(24)26(36)16-32(25,33)3/h5-8,11,13,15,24-26,29,36,40-41H,4,9-10,12,14,16-19H2,1-3H3/t24-,25-,26-,29+,31-,32-,33-/m0/s1
InChIKeyICFRHDQDUCWDNK-UDFRVNSKSA-N
XLogP4.14
TPSA159.90 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.69
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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Related Compounds

[2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[3-[(dihydroxyamino)oxymethyl]phenyl]acetate
CID 89141266
[2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[(dihydroxyamino)oxymethyl]benzoate
CID 89141262
[2-[(8S,9S,10R,11R,13S,14S,17S)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 57309595
[2-[(8S,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-[bis(2-chloroethyl)amino]-4-methylbenzoate
CID 70582429
(17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 121323590
[2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2,2-trideuterioacetate
CID 169445818
[2-[(8R,9S,10S,11S,13S,14R,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 51398077
[2-[(8S,9S,10R,13S,14S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 51358329
[2-[(8R,9R,10S,11S,13S,14R,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 11865456
[2-[(8S,9R,10R,11R,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 129009900
[2-[(8R,9S,10R,11S,13S,14S,17R)-17-acetyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 126968833
[(9S,10R,11S,17R)-17-[2-[2-[2-[2-(dihydroxyamino)oxyethoxy]ethoxy]acetyl]oxyacetyl]-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 4-(dihydroxyamino)oxybutanoate
CID 89100852

Frequently Asked Questions

What is the IUPAC name of [2-[(8S,9S,10R,11S,13S,14S,17R)-17-(2-ethoxy-2-oxoethyl)-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[(dihydroxyamino)oxymethyl]benzoate?
The IUPAC name of [2-[(8S,9S,10R,11S,13S,14S,17R)-17-(2-ethoxy-2-oxoethyl)-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[(dihydroxyamino)oxymethyl]benzoate (CID 89141339) is [2-[(8S,9S,10R,11S,13S,14S,17R)-17-(2-ethoxy-2-oxoethyl)-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[(dihydroxyamino)oxymethyl]benzoate.
What is the SMILES notation for [2-[(8S,9S,10R,11S,13S,14S,17R)-17-(2-ethoxy-2-oxoethyl)-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[(dihydroxyamino)oxymethyl]benzoate?
The canonical SMILES for [2-[(8S,9S,10R,11S,13S,14S,17R)-17-(2-ethoxy-2-oxoethyl)-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[(dihydroxyamino)oxymethyl]benzoate is CCOC(=O)C[C@]1(C(=O)COC(=O)c2ccc(CON(O)O)cc2)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C.
What is the InChIKey of [2-[(8S,9S,10R,11S,13S,14S,17R)-17-(2-ethoxy-2-oxoethyl)-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[(dihydroxyamino)oxymethyl]benzoate?
The InChIKey is ICFRHDQDUCWDNK-UDFRVNSKSA-N. The full InChI is InChI=1S/C33H41NO10/c1-4-42-28(38)17-33(27(37)19-43-30(39)21-7-5-20(6-8-21)18-44-34(40)41)14-12-25-24-10-9-22-15-23(35)11-13-31(22,2)29(24)26(36)16-32(25,33)3/h5-8,11,13,15,24-26,29,36,40-41H,4,9-10,12,14,16-19H2,1-3H3/t24-,25-,26-,29+,31-,32-,33-/m0/s1.
What are the key properties of [2-[(8S,9S,10R,11S,13S,14S,17R)-17-(2-ethoxy-2-oxoethyl)-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[(dihydroxyamino)oxymethyl]benzoate?
[2-[(8S,9S,10R,11S,13S,14S,17R)-17-(2-ethoxy-2-oxoethyl)-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[(dihydroxyamino)oxymethyl]benzoate has a molecular weight of 611.69 g/mol, XLogP of 4.14, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(8S,9S,10R,11S,13S,14S,17R)-17-(2-ethoxy-2-oxoethyl)-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[(dihydroxyamino)oxymethyl]benzoate is sourced from PubChem (CID 89141339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).