(2S,3S)-3-hydroxy-2-[[2-[[(8S,9R,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]butanoic acid

C25H38N2O6 — CID 124905707

IUPAC(2S,3S)-3-hydroxy-2-[[2-[[(8S,9R,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]butanoic acid
SMILESC[C@H](O)[C@H](NC(=O)CON=C1C=C2CC[C@H]3[C@@H](CC[C@]4(C)[C@@H](O)CC[C@@H]34)[C@@]2(C)CC1)C(=O)O
InChIInChI=1S/C25H38N2O6/c1-14(28)22(23(31)32)26-21(30)13-33-27-16-8-10-24(2)15(12-16)4-5-17-18-6-7-20(29)25(18,3)11-9-19(17)24/h12,14,17-20,22,28-29H,4-11,13H2,1-3H3,(H,26,30)(H,31,32)/t14-,17+,18-,19+,20-,22-,24-,25-/m0/s1
InChIKeyOLTUSUQAQZSEMW-BLMHZMMESA-N
MW462.59 g/mol
LogP2.63
Rot. Bonds6

About (2S,3S)-3-hydroxy-2-[[2-[[(8S,9R,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]butanoic acid

(2S,3S)-3-hydroxy-2-[[2-[[(8S,9R,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]butanoic acid (PubChem CID 124905707) has the molecular formula C25H38N2O6 and a molecular weight of 462.59 g/mol. Its IUPAC name is (2S,3S)-3-hydroxy-2-[[2-[[(8S,9R,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-hydroxy-2-[[2-[[(8S,9R,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]butanoic acid
PubChem CID124905707
Molecular FormulaC25H38N2O6
Molecular Weight462.59 g/mol
Exact Mass462.27
IUPAC Name(2S,3S)-3-hydroxy-2-[[2-[[(8S,9R,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]butanoic acid
SMILESC[C@H](O)[C@H](NC(=O)CON=C1C=C2CC[C@H]3[C@@H](CC[C@]4(C)[C@@H](O)CC[C@@H]34)[C@@]2(C)CC1)C(=O)O
InChIInChI=1S/C25H38N2O6/c1-14(28)22(23(31)32)26-21(30)13-33-27-16-8-10-24(2)15(12-16)4-5-17-18-6-7-20(29)25(18,3)11-9-19(17)24/h12,14,17-20,22,28-29H,4-11,13H2,1-3H3,(H,26,30)(H,31,32)/t14-,17+,18-,19+,20-,22-,24-,25-/m0/s1
InChIKeyOLTUSUQAQZSEMW-BLMHZMMESA-N
XLogP2.63
TPSA128.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 52.63
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'}

Analyze (2S,3S)-3-hydroxy-2-[[2-[[(8S,9R,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]butanoic acid with MolForge

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Related Compounds

(2S)-2-[[2-[[(8S,9R,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-methylbutanoic acid
CID 124905645
(2R)-2-[[2-[(E)-[(8R,9R,10R,13S,14R,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-methylbutanoic acid
CID 162968709
(2S,3R)-2-[[2-[(Z)-[(8R,9R,10R,13S,14R,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-methylpentanoic acid
CID 25427043
(2S,3R)-2-[[2-[(Z)-[(8S,9S,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-hydroxybutanoic acid
CID 124904745
(2S,3R)-3-hydroxy-2-[[2-[[(8S,9R,10R,13S,14R,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-phenylpropanoic acid
CID 124866618
(2R,3R)-3-hydroxy-2-[[2-[(Z)-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-phenylpropanoic acid
CID 99575492
(2S)-2-[[2-[(Z)-[(8R,9R,10R,13S,14R,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-4-methylpentanoic acid
CID 40872371
3-hydroxy-2-[[2-[[(10R,13S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoic acid
CID 171141022
(2S)-4-amino-2-[[2-[(E)-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-4-oxobutanoic acid
CID 99569613
(2S)-2-[[2-[[(8S,9R,10R,13S,14R,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-2-phenylacetic acid
CID 124866816
(2R)-2-[[2-[(Z)-[(8S,9R,10R,13S,14R,17R)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-2-phenylacetic acid
CID 125037117
2-[(E)-[(8S,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetic acid
CID 124899203

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-hydroxy-2-[[2-[[(8S,9R,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]butanoic acid?
The IUPAC name of (2S,3S)-3-hydroxy-2-[[2-[[(8S,9R,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]butanoic acid (CID 124905707) is (2S,3S)-3-hydroxy-2-[[2-[[(8S,9R,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]butanoic acid.
What is the SMILES notation for (2S,3S)-3-hydroxy-2-[[2-[[(8S,9R,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]butanoic acid?
The canonical SMILES for (2S,3S)-3-hydroxy-2-[[2-[[(8S,9R,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]butanoic acid is C[C@H](O)[C@H](NC(=O)CON=C1C=C2CC[C@H]3[C@@H](CC[C@]4(C)[C@@H](O)CC[C@@H]34)[C@@]2(C)CC1)C(=O)O.
What is the InChIKey of (2S,3S)-3-hydroxy-2-[[2-[[(8S,9R,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]butanoic acid?
The InChIKey is OLTUSUQAQZSEMW-BLMHZMMESA-N. The full InChI is InChI=1S/C25H38N2O6/c1-14(28)22(23(31)32)26-21(30)13-33-27-16-8-10-24(2)15(12-16)4-5-17-18-6-7-20(29)25(18,3)11-9-19(17)24/h12,14,17-20,22,28-29H,4-11,13H2,1-3H3,(H,26,30)(H,31,32)/t14-,17+,18-,19+,20-,22-,24-,25-/m0/s1.
What are the key properties of (2S,3S)-3-hydroxy-2-[[2-[[(8S,9R,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]butanoic acid?
(2S,3S)-3-hydroxy-2-[[2-[[(8S,9R,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]butanoic acid has a molecular weight of 462.59 g/mol, XLogP of 2.63, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-hydroxy-2-[[2-[[(8S,9R,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]butanoic acid is sourced from PubChem (CID 124905707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).