ethyl 3-[(3S,10R,13S)-3-benzoyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonyl]indolizine-1-carboxylate

C38H41NO5 — CID 135004829

IUPACethyl 3-[(3S,10R,13S)-3-benzoyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonyl]indolizine-1-carboxylate
SMILESCCOC(=O)c1cc(C(=O)C2=CCC3C4CC=C5C[C@@H](OC(=O)c6ccccc6)CC[C@]5(C)C4CC[C@]23C)n2ccccc12
InChIInChI=1S/C38H41NO5/c1-4-43-36(42)28-23-33(39-21-9-8-12-32(28)39)34(40)31-16-15-29-27-14-13-25-22-26(44-35(41)24-10-6-5-7-11-24)17-19-37(25,2)30(27)18-20-38(29,31)3/h5-13,16,21,23,26-27,29-30H,4,14-15,17-20,22H2,1-3H3/t26-,27?,29?,30?,37-,38-/m0/s1
InChIKeyONFRZNHUCAWPSJ-TVPBHMQESA-N
MW591.75 g/mol
LogP8.02
Rot. Bonds6

About ethyl 3-[(3S,10R,13S)-3-benzoyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonyl]indolizine-1-carboxylate

ethyl 3-[(3S,10R,13S)-3-benzoyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonyl]indolizine-1-carboxylate (PubChem CID 135004829) has the molecular formula C38H41NO5 and a molecular weight of 591.75 g/mol. Its IUPAC name is ethyl 3-[(3S,10R,13S)-3-benzoyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonyl]indolizine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(3S,10R,13S)-3-benzoyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonyl]indolizine-1-carboxylate
PubChem CID135004829
Molecular FormulaC38H41NO5
Molecular Weight591.75 g/mol
Exact Mass591.30
IUPAC Nameethyl 3-[(3S,10R,13S)-3-benzoyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonyl]indolizine-1-carboxylate
SMILESCCOC(=O)c1cc(C(=O)C2=CCC3C4CC=C5C[C@@H](OC(=O)c6ccccc6)CC[C@]5(C)C4CC[C@]23C)n2ccccc12
InChIInChI=1S/C38H41NO5/c1-4-43-36(42)28-23-33(39-21-9-8-12-32(28)39)34(40)31-16-15-29-27-14-13-25-22-26(44-35(41)24-10-6-5-7-11-24)17-19-37(25,2)30(27)18-20-38(29,31)3/h5-13,16,21,23,26-27,29-30H,4,14-15,17-20,22H2,1-3H3/t26-,27?,29?,30?,37-,38-/m0/s1
InChIKeyONFRZNHUCAWPSJ-TVPBHMQESA-N
XLogP8.02
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.75
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl 3-[(3S,10R,13S)-3-benzoyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonyl]indolizine-1-carboxylate with MolForge

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Related Compounds

6,11-Dioxo-12-naphtho[2,3-b]indolizinecarboxylic acid ethyl ester
CID 273769
Methyl 3-acetyl-1-indolizinecarboxylate
CID 821569
Ethyl 5,12-dioxoindolizino[2,3-g]quinoline-6-carboxylate
CID 14900032
Ethyl 5,12-dioxoindolizino[3,2-g]quinoline-11-carboxylate
CID 16090079
6,11-Dioxonaphtho[2,3-b]indolizine-12-carboxylic acid
CID 261602
2-Pyridin-2-ylethyl 5,12-dioxoindolizino[2,3-g]quinoline-6-carboxylate
CID 122188471
2-Piperidin-1-ylethyl 5,12-dioxoindolizino[2,3-g]quinoline-6-carboxylate
CID 122188472
2-Morpholin-4-ylethyl 5,12-dioxoindolizino[2,3-g]quinoline-6-carboxylate
CID 122188473
3-Piperidin-1-ylpropyl 5,12-dioxoindolizino[2,3-g]quinoline-6-carboxylate
CID 122188474
3-Morpholin-4-ylpropyl 5,12-dioxoindolizino[2,3-g]quinoline-6-carboxylate
CID 122188475
Dimethyl 3-benzoyl-1,2-indolizinedicarboxylate
CID 820872
Ethyl 3-acetyl-1-indolizinecarboxylate
CID 838368

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3S,10R,13S)-3-benzoyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonyl]indolizine-1-carboxylate?
The IUPAC name of ethyl 3-[(3S,10R,13S)-3-benzoyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonyl]indolizine-1-carboxylate (CID 135004829) is ethyl 3-[(3S,10R,13S)-3-benzoyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonyl]indolizine-1-carboxylate.
What is the SMILES notation for ethyl 3-[(3S,10R,13S)-3-benzoyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonyl]indolizine-1-carboxylate?
The canonical SMILES for ethyl 3-[(3S,10R,13S)-3-benzoyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonyl]indolizine-1-carboxylate is CCOC(=O)c1cc(C(=O)C2=CCC3C4CC=C5C[C@@H](OC(=O)c6ccccc6)CC[C@]5(C)C4CC[C@]23C)n2ccccc12.
What is the InChIKey of ethyl 3-[(3S,10R,13S)-3-benzoyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonyl]indolizine-1-carboxylate?
The InChIKey is ONFRZNHUCAWPSJ-TVPBHMQESA-N. The full InChI is InChI=1S/C38H41NO5/c1-4-43-36(42)28-23-33(39-21-9-8-12-32(28)39)34(40)31-16-15-29-27-14-13-25-22-26(44-35(41)24-10-6-5-7-11-24)17-19-37(25,2)30(27)18-20-38(29,31)3/h5-13,16,21,23,26-27,29-30H,4,14-15,17-20,22H2,1-3H3/t26-,27?,29?,30?,37-,38-/m0/s1.
What are the key properties of ethyl 3-[(3S,10R,13S)-3-benzoyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonyl]indolizine-1-carboxylate?
ethyl 3-[(3S,10R,13S)-3-benzoyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonyl]indolizine-1-carboxylate has a molecular weight of 591.75 g/mol, XLogP of 8.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3S,10R,13S)-3-benzoyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonyl]indolizine-1-carboxylate is sourced from PubChem (CID 135004829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).