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

C29H42N2O5 — CID 125360611

IUPACmethyl (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
SMILESCOC(=O)[C@H]1CCCN1C(=O)CO/N=C1\C=C2CC[C@@H]3[C@H]4CC[C@@H](C(C)=O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1
InChIInChI=1S/C29H42N2O5/c1-18(32)22-9-10-23-21-8-7-19-16-20(11-13-28(19,2)24(21)12-14-29(22,23)3)30-36-17-26(33)31-15-5-6-25(31)27(34)35-4/h16,21-25H,5-15,17H2,1-4H3/b30-20-/t21-,22+,23-,24-,25-,28+,29-/m1/s1
InChIKeyRQSJGCMQZQAWHV-IZRCUKEQSA-N
MW498.66 g/mol
LogP4.69
Rot. Bonds5

About 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

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 (PubChem CID 125360611) has the molecular formula C29H42N2O5 and a molecular weight of 498.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID125360611
Molecular FormulaC29H42N2O5
Molecular Weight498.66 g/mol
Exact Mass498.31
IUPAC Namemethyl (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
SMILESCOC(=O)[C@H]1CCCN1C(=O)CO/N=C1\C=C2CC[C@@H]3[C@H]4CC[C@@H](C(C)=O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1
InChIInChI=1S/C29H42N2O5/c1-18(32)22-9-10-23-21-8-7-19-16-20(11-13-28(19,2)24(21)12-14-29(22,23)3)30-36-17-26(33)31-15-5-6-25(31)27(34)35-4/h16,21-25H,5-15,17H2,1-4H3/b30-20-/t21-,22+,23-,24-,25-,28+,29-/m1/s1
InChIKeyRQSJGCMQZQAWHV-IZRCUKEQSA-N
XLogP4.69
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.66
LogP ≤ 54.69
H-Bond Donors ≤ 50
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 (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 with MolForge

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Related Compounds

(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,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
(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 (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
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
2-[[(8R,9R,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]oxyacetic acid
CID 11872038
2-[[(10R,13S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetic acid
CID 170836443
4-[[[2-[[(8R,9S,10R,13S,14S,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]methyl]benzoic acid
CID 162875812
(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)-2-[[2-[[2-[(Z)-[(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]amino]acetyl]amino]-3-methylbutanoic acid
CID 97046392
2-[[2-[[2-[(Z)-[(10R,13S)-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]acetyl]amino]-3-methylbutanoic acid
CID 135639731
methyl (2R)-2-[[2-[(E)-[(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]amino]-2-phenylacetate
CID 95372384

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@H]1CCCN1C(=O)CO/N=C1\C=C2CC[C@@H]3[C@H]4CC[C@@H](C(C)=O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1.
What is the InChIKey of 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?
The InChIKey is RQSJGCMQZQAWHV-IZRCUKEQSA-N. The full InChI is InChI=1S/C29H42N2O5/c1-18(32)22-9-10-23-21-8-7-19-16-20(11-13-28(19,2)24(21)12-14-29(22,23)3)30-36-17-26(33)31-15-5-6-25(31)27(34)35-4/h16,21-25H,5-15,17H2,1-4H3/b30-20-/t21-,22+,23-,24-,25-,28+,29-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 498.66 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 125360611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).