(2S,3S)-2-[[2-[(E)-[(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]-3-hydroxybutanoic acid

C27H38N2O6 — CID 162847723

IUPAC(2S,3S)-2-[[2-[(E)-[(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]-3-hydroxybutanoic acid
SMILESC#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)O)[C@H](C)O)CC[C@]4(C)[C@@H]3CC[C@@]21C
InChIInChI=1S/C27H38N2O6/c1-5-27(34)13-10-21-19-7-6-17-14-18(8-11-25(17,3)20(19)9-12-26(21,27)4)29-35-15-22(31)28-23(16(2)30)24(32)33/h1,14,16,19-21,23,30,34H,6-13,15H2,2-4H3,(H,28,31)(H,32,33)/b29-18+/t16-,19+,20+,21+,23-,25-,26-,27+/m0/s1
InChIKeyZPIRFHWAOIDNJC-OPXBYQMUSA-N
MW486.61 g/mol
LogP2.64
Rot. Bonds6

About (2S,3S)-2-[[2-[(E)-[(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]-3-hydroxybutanoic acid

(2S,3S)-2-[[2-[(E)-[(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]-3-hydroxybutanoic acid (PubChem CID 162847723) has the molecular formula C27H38N2O6 and a molecular weight of 486.61 g/mol. Its IUPAC name is (2S,3S)-2-[[2-[(E)-[(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]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[2-[(E)-[(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]-3-hydroxybutanoic acid
PubChem CID162847723
Molecular FormulaC27H38N2O6
Molecular Weight486.61 g/mol
Exact Mass486.27
IUPAC Name(2S,3S)-2-[[2-[(E)-[(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]-3-hydroxybutanoic acid
SMILESC#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)O)[C@H](C)O)CC[C@]4(C)[C@@H]3CC[C@@]21C
InChIInChI=1S/C27H38N2O6/c1-5-27(34)13-10-21-19-7-6-17-14-18(8-11-25(17,3)20(19)9-12-26(21,27)4)29-35-15-22(31)28-23(16(2)30)24(32)33/h1,14,16,19-21,23,30,34H,6-13,15H2,2-4H3,(H,28,31)(H,32,33)/b29-18+/t16-,19+,20+,21+,23-,25-,26-,27+/m0/s1
InChIKeyZPIRFHWAOIDNJC-OPXBYQMUSA-N
XLogP2.64
TPSA128.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 52.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,3S)-2-[[2-[(E)-[(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]-3-hydroxybutanoic acid with MolForge

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Related Compounds

2-[[2-[(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-hydroxybutanoic acid
CID 4670963
(2S,3R)-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]-3-hydroxybutanoic acid
CID 51451266
(2R)-2-[[2-[(E)-[(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-methylbutanoic acid
CID 94849207
(2S)-2-[[(2R)-2-[[2-[(E)-[(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]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 163074438
(2R)-2-[[(2S)-2-[[2-[[(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]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 124905662
(2S,3S)-2-[[(2R)-2-[[2-[(E)-[(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]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 172939619
(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
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
(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
(2S)-2-[[(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-methylbutanoyl]amino]-3-hydroxypropanoic acid
CID 99569496

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[2-[(E)-[(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]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3S)-2-[[2-[(E)-[(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]-3-hydroxybutanoic acid (CID 162847723) is (2S,3S)-2-[[2-[(E)-[(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]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3S)-2-[[2-[(E)-[(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]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3S)-2-[[2-[(E)-[(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]-3-hydroxybutanoic acid is C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)O)[C@H](C)O)CC[C@]4(C)[C@@H]3CC[C@@]21C.
What is the InChIKey of (2S,3S)-2-[[2-[(E)-[(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]-3-hydroxybutanoic acid?
The InChIKey is ZPIRFHWAOIDNJC-OPXBYQMUSA-N. The full InChI is InChI=1S/C27H38N2O6/c1-5-27(34)13-10-21-19-7-6-17-14-18(8-11-25(17,3)20(19)9-12-26(21,27)4)29-35-15-22(31)28-23(16(2)30)24(32)33/h1,14,16,19-21,23,30,34H,6-13,15H2,2-4H3,(H,28,31)(H,32,33)/b29-18+/t16-,19+,20+,21+,23-,25-,26-,27+/m0/s1.
What are the key properties of (2S,3S)-2-[[2-[(E)-[(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]-3-hydroxybutanoic acid?
(2S,3S)-2-[[2-[(E)-[(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]-3-hydroxybutanoic acid has a molecular weight of 486.61 g/mol, XLogP of 2.64, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[2-[(E)-[(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]-3-hydroxybutanoic acid is sourced from PubChem (CID 162847723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).