methyl (2S)-1-[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]pyrrolidine-2-carboxylate

C27H40N2O5 — CID 99568998

IUPACmethyl (2S)-1-[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]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=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
InChIInChI=1S/C27H40N2O5/c1-26-12-10-18(28-34-16-24(31)29-14-4-5-22(29)25(32)33-3)15-17(26)6-7-19-20-8-9-23(30)27(20,2)13-11-21(19)26/h15,19-23,30H,4-14,16H2,1-3H3/b28-18+/t19-,20-,21-,22-,23+,26-,27-/m0/s1
InChIKeyADIJLNHTNIIQSP-HLNKAWJSSA-N
MW472.63 g/mol
LogP3.85
Rot. Bonds4

About methyl (2S)-1-[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]pyrrolidine-2-carboxylate

methyl (2S)-1-[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]pyrrolidine-2-carboxylate (PubChem CID 99568998) has the molecular formula C27H40N2O5 and a molecular weight of 472.63 g/mol. Its IUPAC name is methyl (2S)-1-[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]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[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]pyrrolidine-2-carboxylate
PubChem CID99568998
Molecular FormulaC27H40N2O5
Molecular Weight472.63 g/mol
Exact Mass472.29
IUPAC Namemethyl (2S)-1-[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]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=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
InChIInChI=1S/C27H40N2O5/c1-26-12-10-18(28-34-16-24(31)29-14-4-5-22(29)25(32)33-3)15-17(26)6-7-19-20-8-9-23(30)27(20,2)13-11-21(19)26/h15,19-23,30H,4-14,16H2,1-3H3/b28-18+/t19-,20-,21-,22-,23+,26-,27-/m0/s1
InChIKeyADIJLNHTNIIQSP-HLNKAWJSSA-N
XLogP3.85
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.63
LogP ≤ 53.85
H-Bond Donors ≤ 51
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 methyl (2S)-1-[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]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

(2R)-1-[2-[(Z)-[(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]pyrrolidine-2-carboxylic acid
CID 163071230
methyl (2R)-1-[2-[(Z)-[(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]pyrrolidine-2-carboxylate
CID 125360611
(2R)-1-[2-[[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]pyrrolidine-2-carboxylic acid
CID 124905734
methyl (2S)-1-[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]pyrrolidine-2-carboxylate
CID 25424566
methyl (2S)-1-[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]pyrrolidine-2-carboxylate
CID 124898864
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
(2,5-dioxopyrrolidin-1-yl) 2-[(E)-[(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]oxyacetate
CID 124868042
(3Z,8R,9S,10R,13S,14S,17S)-3-methoxyimino-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 20845801
(3E,8R,9S,10R,13S,14S,17S)-3-methoxyimino-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 91742366
(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
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
1-[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]pyrrolidine-2-carboxylic acid
CID 5105917

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[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]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[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]pyrrolidine-2-carboxylate (CID 99568998) is methyl (2S)-1-[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]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[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]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[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]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1C(=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.
What is the InChIKey of methyl (2S)-1-[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]pyrrolidine-2-carboxylate?
The InChIKey is ADIJLNHTNIIQSP-HLNKAWJSSA-N. The full InChI is InChI=1S/C27H40N2O5/c1-26-12-10-18(28-34-16-24(31)29-14-4-5-22(29)25(32)33-3)15-17(26)6-7-19-20-8-9-23(30)27(20,2)13-11-21(19)26/h15,19-23,30H,4-14,16H2,1-3H3/b28-18+/t19-,20-,21-,22-,23+,26-,27-/m0/s1.
What are the key properties of methyl (2S)-1-[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]pyrrolidine-2-carboxylate?
methyl (2S)-1-[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]pyrrolidine-2-carboxylate has a molecular weight of 472.63 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[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]pyrrolidine-2-carboxylate is sourced from PubChem (CID 99568998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).