methyl 2-[[2-[[(10R,13S,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(4-hydroxy-3-nitrophenyl)propanoate

C33H41N3O8 — CID 171140994

IUPACmethyl 2-[[2-[[(10R,13S,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(4-hydroxy-3-nitrophenyl)propanoate
SMILESC#C[C@@]1(O)CCC2C3CCC4=CC(=NOCC(=O)NC(Cc5ccc(O)c([N+](=O)[O-])c5)C(=O)OC)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C33H41N3O8/c1-5-33(40)15-12-25-23-8-7-21-18-22(10-13-31(21,2)24(23)11-14-32(25,33)3)35-44-19-29(38)34-26(30(39)43-4)16-20-6-9-28(37)27(17-20)36(41)42/h1,6,9,17-18,23-26,37,40H,7-8,10-16,19H2,2-4H3,(H,34,38)/t23?,24?,25?,26?,31-,32-,33+/m0/s1
InChIKeyGCCJBFBIMQSRGZ-TWZZJDICSA-N
MW607.70 g/mol
LogP4.20
Rot. Bonds8

About methyl 2-[[2-[[(10R,13S,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(4-hydroxy-3-nitrophenyl)propanoate

methyl 2-[[2-[[(10R,13S,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(4-hydroxy-3-nitrophenyl)propanoate (PubChem CID 171140994) has the molecular formula C33H41N3O8 and a molecular weight of 607.70 g/mol. Its IUPAC name is methyl 2-[[2-[[(10R,13S,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(4-hydroxy-3-nitrophenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-[[2-[[(10R,13S,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(4-hydroxy-3-nitrophenyl)propanoate
PubChem CID171140994
Molecular FormulaC33H41N3O8
Molecular Weight607.70 g/mol
Exact Mass607.29
IUPAC Namemethyl 2-[[2-[[(10R,13S,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(4-hydroxy-3-nitrophenyl)propanoate
SMILESC#C[C@@]1(O)CCC2C3CCC4=CC(=NOCC(=O)NC(Cc5ccc(O)c([N+](=O)[O-])c5)C(=O)OC)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C33H41N3O8/c1-5-33(40)15-12-25-23-8-7-21-18-22(10-13-31(21,2)24(23)11-14-32(25,33)3)35-44-19-29(38)34-26(30(39)43-4)16-20-6-9-28(37)27(17-20)36(41)42/h1,6,9,17-18,23-26,37,40H,7-8,10-16,19H2,2-4H3,(H,34,38)/t23?,24?,25?,26?,31-,32-,33+/m0/s1
InChIKeyGCCJBFBIMQSRGZ-TWZZJDICSA-N
XLogP4.20
TPSA160.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.70
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 2-[[2-[[(10R,13S,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(4-hydroxy-3-nitrophenyl)propanoate with MolForge

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Related Compounds

methyl (2R)-3-(3,4-dihydroxyphenyl)-2-[[2-[[(8S,9S,10R,13R,14R,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoate
CID 162868580
methyl (2S)-2-[[2-[(E)-[(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(4-hydroxy-3-nitrophenyl)propanoate
CID 99569211
2-(dihydroxyamino)-4-[2-[[2-[(Z)-[(10R,13S,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-methoxy-3-oxopropyl]phenolate
CID 172916529
methyl 2-[[2-[[(10R,13S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(4-hydroxy-3-nitrophenyl)propanoate
CID 71753254
methyl (2S)-2-[[2-[(E)-[(8R,9R,10R,13S,14R,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(4-hydroxy-3-nitrophenyl)propanoate
CID 124901726
(2R)-2-[[2-[(Z)-[(8R,9S,10R,13S,14S,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-hydroxypropanoic acid
CID 40824880
(2S)-2-[[2-[(Z)-[(8R,9S,10R,13S,14S,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-hydroxypropanoic acid
CID 40824878
(2S)-2-[[2-[(Z)-[(8R,9R,10R,13S,14R,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]butanedioic acid
CID 124899347
2-[[2-[[(10R,13S,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-hydroxypropanoic acid
CID 171141023
methyl (2R)-2-[[2-[(E)-[(8S,9R,10R,13R,14R,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-2-phenylacetate
CID 124905784
(2R)-4-amino-2-[[2-[(E)-[(8R,9S,10R,13S,14R,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-4-oxobutanoic acid
CID 163084021
(2R)-2-[[2-[[(8R,9S,10R,13S,14S,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-4-methylpentanoic acid
CID 124866659

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[(10R,13S,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(4-hydroxy-3-nitrophenyl)propanoate?
The IUPAC name of methyl 2-[[2-[[(10R,13S,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(4-hydroxy-3-nitrophenyl)propanoate (CID 171140994) is methyl 2-[[2-[[(10R,13S,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(4-hydroxy-3-nitrophenyl)propanoate.
What is the SMILES notation for methyl 2-[[2-[[(10R,13S,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(4-hydroxy-3-nitrophenyl)propanoate?
The canonical SMILES for methyl 2-[[2-[[(10R,13S,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(4-hydroxy-3-nitrophenyl)propanoate is C#C[C@@]1(O)CCC2C3CCC4=CC(=NOCC(=O)NC(Cc5ccc(O)c([N+](=O)[O-])c5)C(=O)OC)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of methyl 2-[[2-[[(10R,13S,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(4-hydroxy-3-nitrophenyl)propanoate?
The InChIKey is GCCJBFBIMQSRGZ-TWZZJDICSA-N. The full InChI is InChI=1S/C33H41N3O8/c1-5-33(40)15-12-25-23-8-7-21-18-22(10-13-31(21,2)24(23)11-14-32(25,33)3)35-44-19-29(38)34-26(30(39)43-4)16-20-6-9-28(37)27(17-20)36(41)42/h1,6,9,17-18,23-26,37,40H,7-8,10-16,19H2,2-4H3,(H,34,38)/t23?,24?,25?,26?,31-,32-,33+/m0/s1.
What are the key properties of methyl 2-[[2-[[(10R,13S,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(4-hydroxy-3-nitrophenyl)propanoate?
methyl 2-[[2-[[(10R,13S,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(4-hydroxy-3-nitrophenyl)propanoate has a molecular weight of 607.70 g/mol, XLogP of 4.20, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[(10R,13S,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(4-hydroxy-3-nitrophenyl)propanoate is sourced from PubChem (CID 171140994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).