(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

C27H42N2O5 — CID 25427043

IUPAC(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
SMILESCC[C@@H](C)[C@H](NC(=O)CO/N=C1\C=C2CC[C@H]3[C@H]4CC[C@H](O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1)C(=O)O
InChIInChI=1S/C27H42N2O5/c1-5-16(2)24(25(32)33)28-23(31)15-34-29-18-10-12-26(3)17(14-18)6-7-19-20-8-9-22(30)27(20,4)13-11-21(19)26/h14,16,19-22,24,30H,5-13,15H2,1-4H3,(H,28,31)(H,32,33)/b29-18-/t16-,19+,20-,21-,22+,24+,26+,27+/m1/s1
InChIKeyHXJDIWPGVZIJFH-RXKBQVHJSA-N
MW474.64 g/mol
LogP4.30
Rot. Bonds7

About (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

(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 (PubChem CID 25427043) has the molecular formula C27H42N2O5 and a molecular weight of 474.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID25427043
Molecular FormulaC27H42N2O5
Molecular Weight474.64 g/mol
Exact Mass474.31
IUPAC Name(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
SMILESCC[C@@H](C)[C@H](NC(=O)CO/N=C1\C=C2CC[C@H]3[C@H]4CC[C@H](O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1)C(=O)O
InChIInChI=1S/C27H42N2O5/c1-5-16(2)24(25(32)33)28-23(31)15-34-29-18-10-12-26(3)17(14-18)6-7-19-20-8-9-22(30)27(20,4)13-11-21(19)26/h14,16,19-22,24,30H,5-13,15H2,1-4H3,(H,28,31)(H,32,33)/b29-18-/t16-,19+,20-,21-,22+,24+,26+,27+/m1/s1
InChIKeyHXJDIWPGVZIJFH-RXKBQVHJSA-N
XLogP4.30
TPSA108.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.64
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 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,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
(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
(2R)-2-[[(2S)-2-[[2-[(E)-[(8R,9S,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]oxyacetyl]amino]propanoyl]amino]pentanoic acid
CID 172984328
(2S)-2-[[(2R)-2-[[2-[(Z)-[(8R,9S,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]oxyacetyl]amino]propanoyl]amino]pentanoic acid
CID 95371784

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@H](C)[C@H](NC(=O)CO/N=C1\C=C2CC[C@H]3[C@H]4CC[C@H](O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1)C(=O)O.
What is the InChIKey of (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?
The InChIKey is HXJDIWPGVZIJFH-RXKBQVHJSA-N. The full InChI is InChI=1S/C27H42N2O5/c1-5-16(2)24(25(32)33)28-23(31)15-34-29-18-10-12-26(3)17(14-18)6-7-19-20-8-9-22(30)27(20,4)13-11-21(19)26/h14,16,19-22,24,30H,5-13,15H2,1-4H3,(H,28,31)(H,32,33)/b29-18-/t16-,19+,20-,21-,22+,24+,26+,27+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 474.64 g/mol, XLogP of 4.30, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 25427043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).