2-hydroxy-4-[[2-[(Z)-[(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]-3,3-dimethylbutanoic acid

C27H42N2O6 — CID 42648563

IUPAC2-hydroxy-4-[[2-[(Z)-[(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]-3,3-dimethylbutanoic acid
SMILESCC(C)(CNC(=O)CO/N=C1\C=C2CCC3C4CCC(O)[C@@]4(C)CCC3[C@@]2(C)CC1)C(O)C(=O)O
InChIInChI=1S/C27H42N2O6/c1-25(2,23(32)24(33)34)15-28-22(31)14-35-29-17-9-11-26(3)16(13-17)5-6-18-19-7-8-21(30)27(19,4)12-10-20(18)26/h13,18-21,23,30,32H,5-12,14-15H2,1-4H3,(H,28,31)(H,33,34)/b29-17-/t18?,19?,20?,21?,23?,26-,27-/m0/s1
InChIKeyZNZHLTOTLDWWGW-YYZKSXGDSA-N
MW490.64 g/mol
LogP3.27
Rot. Bonds7

About 2-hydroxy-4-[[2-[(Z)-[(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]-3,3-dimethylbutanoic acid

2-hydroxy-4-[[2-[(Z)-[(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]-3,3-dimethylbutanoic acid (PubChem CID 42648563) has the molecular formula C27H42N2O6 and a molecular weight of 490.64 g/mol. Its IUPAC name is 2-hydroxy-4-[[2-[(Z)-[(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]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-hydroxy-4-[[2-[(Z)-[(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]-3,3-dimethylbutanoic acid
PubChem CID42648563
Molecular FormulaC27H42N2O6
Molecular Weight490.64 g/mol
Exact Mass490.30
IUPAC Name2-hydroxy-4-[[2-[(Z)-[(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]-3,3-dimethylbutanoic acid
SMILESCC(C)(CNC(=O)CO/N=C1\C=C2CCC3C4CCC(O)[C@@]4(C)CCC3[C@@]2(C)CC1)C(O)C(=O)O
InChIInChI=1S/C27H42N2O6/c1-25(2,23(32)24(33)34)15-28-22(31)14-35-29-17-9-11-26(3)16(13-17)5-6-18-19-7-8-21(30)27(19,4)12-10-20(18)26/h13,18-21,23,30,32H,5-12,14-15H2,1-4H3,(H,28,31)(H,33,34)/b29-17-/t18?,19?,20?,21?,23?,26-,27-/m0/s1
InChIKeyZNZHLTOTLDWWGW-YYZKSXGDSA-N
XLogP3.27
TPSA128.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.64
LogP ≤ 53.27
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 2-hydroxy-4-[[2-[(Z)-[(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]-3,3-dimethylbutanoic acid with MolForge

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Related Compounds

(2S)-2-hydroxy-4-[[2-[(Z)-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3,3-dimethylbutanoic acid
CID 40824319
(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
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
(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
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)-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
(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)-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
2-[[(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]oxy-N-[2-(4-hydroxyphenyl)ethyl]acetamide
CID 124866898
(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

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[[2-[(Z)-[(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]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-hydroxy-4-[[2-[(Z)-[(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]-3,3-dimethylbutanoic acid (CID 42648563) is 2-hydroxy-4-[[2-[(Z)-[(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]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-hydroxy-4-[[2-[(Z)-[(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]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-hydroxy-4-[[2-[(Z)-[(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]-3,3-dimethylbutanoic acid is CC(C)(CNC(=O)CO/N=C1\C=C2CCC3C4CCC(O)[C@@]4(C)CCC3[C@@]2(C)CC1)C(O)C(=O)O.
What is the InChIKey of 2-hydroxy-4-[[2-[(Z)-[(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]-3,3-dimethylbutanoic acid?
The InChIKey is ZNZHLTOTLDWWGW-YYZKSXGDSA-N. The full InChI is InChI=1S/C27H42N2O6/c1-25(2,23(32)24(33)34)15-28-22(31)14-35-29-17-9-11-26(3)16(13-17)5-6-18-19-7-8-21(30)27(19,4)12-10-20(18)26/h13,18-21,23,30,32H,5-12,14-15H2,1-4H3,(H,28,31)(H,33,34)/b29-17-/t18?,19?,20?,21?,23?,26-,27-/m0/s1.
What are the key properties of 2-hydroxy-4-[[2-[(Z)-[(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]-3,3-dimethylbutanoic acid?
2-hydroxy-4-[[2-[(Z)-[(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]-3,3-dimethylbutanoic acid has a molecular weight of 490.64 g/mol, XLogP of 3.27, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[[2-[(Z)-[(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]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 42648563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).