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

C33H39NO5 — CID 135004828

IUPACethyl 3-[(3S,10R,13S)-3-acetyloxy-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(C)=O)CC[C@]5(C)C4CC[C@]23C)n2ccccc12
InChIInChI=1S/C33H39NO5/c1-5-38-31(37)24-19-29(34-17-7-6-8-28(24)34)30(36)27-12-11-25-23-10-9-21-18-22(39-20(2)35)13-15-32(21,3)26(23)14-16-33(25,27)4/h6-9,12,17,19,22-23,25-26H,5,10-11,13-16,18H2,1-4H3/t22-,23?,25?,26?,32-,33-/m0/s1
InChIKeyNSIDTHANDPJHKE-AULNZKKASA-N
MW529.68 g/mol
LogP6.73
Rot. Bonds5

About ethyl 3-[(3S,10R,13S)-3-acetyloxy-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-acetyloxy-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 135004828) has the molecular formula C33H39NO5 and a molecular weight of 529.68 g/mol. Its IUPAC name is ethyl 3-[(3S,10R,13S)-3-acetyloxy-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-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonyl]indolizine-1-carboxylate
PubChem CID135004828
Molecular FormulaC33H39NO5
Molecular Weight529.68 g/mol
Exact Mass529.28
IUPAC Nameethyl 3-[(3S,10R,13S)-3-acetyloxy-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(C)=O)CC[C@]5(C)C4CC[C@]23C)n2ccccc12
InChIInChI=1S/C33H39NO5/c1-5-38-31(37)24-19-29(34-17-7-6-8-28(24)34)30(36)27-12-11-25-23-10-9-21-18-22(39-20(2)35)13-15-32(21,3)26(23)14-16-33(25,27)4/h6-9,12,17,19,22-23,25-26H,5,10-11,13-16,18H2,1-4H3/t22-,23?,25?,26?,32-,33-/m0/s1
InChIKeyNSIDTHANDPJHKE-AULNZKKASA-N
XLogP6.73
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.68
LogP ≤ 56.73
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-acetyloxy-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6,11-Dioxo-12-naphtho[2,3-b]indolizinecarboxylic acid ethyl ester
CID 273769
methyl 1-(oxan-4-ylmethyl)-3-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-1H-indole-6-carboxylate
CID 11632670
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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3S,10R,13S)-3-acetyloxy-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-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonyl]indolizine-1-carboxylate (CID 135004828) is ethyl 3-[(3S,10R,13S)-3-acetyloxy-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-acetyloxy-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-acetyloxy-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(C)=O)CC[C@]5(C)C4CC[C@]23C)n2ccccc12.
What is the InChIKey of ethyl 3-[(3S,10R,13S)-3-acetyloxy-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 NSIDTHANDPJHKE-AULNZKKASA-N. The full InChI is InChI=1S/C33H39NO5/c1-5-38-31(37)24-19-29(34-17-7-6-8-28(24)34)30(36)27-12-11-25-23-10-9-21-18-22(39-20(2)35)13-15-32(21,3)26(23)14-16-33(25,27)4/h6-9,12,17,19,22-23,25-26H,5,10-11,13-16,18H2,1-4H3/t22-,23?,25?,26?,32-,33-/m0/s1.
What are the key properties of ethyl 3-[(3S,10R,13S)-3-acetyloxy-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-acetyloxy-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 529.68 g/mol, XLogP of 6.73, 5 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-acetyloxy-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 135004828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).