benzyl 2-[1-(3-acetyloxy-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethyl]-5-methylpiperidine-1-carboxylate

C37H53NO5 — CID 563189

IUPACbenzyl 2-[1-(3-acetyloxy-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethyl]-5-methylpiperidine-1-carboxylate
SMILESCC(=O)OC1CCC2(C)C(CCC3C2CCC2(C)C3CC(=O)C2C(C)C2CCC(C)CN2C(=O)OCc2ccccc2)C1
InChIInChI=1S/C37H53NO5/c1-23-11-14-32(38(21-23)35(41)42-22-26-9-7-6-8-10-26)24(2)34-33(40)20-31-29-13-12-27-19-28(43-25(3)39)15-17-36(27,4)30(29)16-18-37(31,34)5/h6-10,23-24,27-32,34H,11-22H2,1-5H3
InChIKeyLVTNNZHQCDWKMT-UHFFFAOYSA-N
MW591.83 g/mol
LogP7.83
Rot. Bonds5

About benzyl 2-[1-(3-acetyloxy-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethyl]-5-methylpiperidine-1-carboxylate

benzyl 2-[1-(3-acetyloxy-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethyl]-5-methylpiperidine-1-carboxylate (PubChem CID 563189) has the molecular formula C37H53NO5 and a molecular weight of 591.83 g/mol. Its IUPAC name is benzyl 2-[1-(3-acetyloxy-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethyl]-5-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[1-(3-acetyloxy-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethyl]-5-methylpiperidine-1-carboxylate
PubChem CID563189
Molecular FormulaC37H53NO5
Molecular Weight591.83 g/mol
Exact Mass591.39
IUPAC Namebenzyl 2-[1-(3-acetyloxy-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethyl]-5-methylpiperidine-1-carboxylate
SMILESCC(=O)OC1CCC2(C)C(CCC3C2CCC2(C)C3CC(=O)C2C(C)C2CCC(C)CN2C(=O)OCc2ccccc2)C1
InChIInChI=1S/C37H53NO5/c1-23-11-14-32(38(21-23)35(41)42-22-26-9-7-6-8-10-26)24(2)34-33(40)20-31-29-13-12-27-19-28(43-25(3)39)15-17-36(27,4)30(29)16-18-37(31,34)5/h6-10,23-24,27-32,34H,11-22H2,1-5H3
InChIKeyLVTNNZHQCDWKMT-UHFFFAOYSA-N
XLogP7.83
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.83
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze benzyl 2-[1-(3-acetyloxy-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethyl]-5-methylpiperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[1-(3-acetyloxy-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethyl]-5-methylpiperidine-1-carboxylate?
The IUPAC name of benzyl 2-[1-(3-acetyloxy-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethyl]-5-methylpiperidine-1-carboxylate (CID 563189) is benzyl 2-[1-(3-acetyloxy-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethyl]-5-methylpiperidine-1-carboxylate.
What is the SMILES notation for benzyl 2-[1-(3-acetyloxy-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethyl]-5-methylpiperidine-1-carboxylate?
The canonical SMILES for benzyl 2-[1-(3-acetyloxy-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethyl]-5-methylpiperidine-1-carboxylate is CC(=O)OC1CCC2(C)C(CCC3C2CCC2(C)C3CC(=O)C2C(C)C2CCC(C)CN2C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl 2-[1-(3-acetyloxy-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethyl]-5-methylpiperidine-1-carboxylate?
The InChIKey is LVTNNZHQCDWKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H53NO5/c1-23-11-14-32(38(21-23)35(41)42-22-26-9-7-6-8-10-26)24(2)34-33(40)20-31-29-13-12-27-19-28(43-25(3)39)15-17-36(27,4)30(29)16-18-37(31,34)5/h6-10,23-24,27-32,34H,11-22H2,1-5H3.
What are the key properties of benzyl 2-[1-(3-acetyloxy-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethyl]-5-methylpiperidine-1-carboxylate?
benzyl 2-[1-(3-acetyloxy-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethyl]-5-methylpiperidine-1-carboxylate has a molecular weight of 591.83 g/mol, XLogP of 7.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[1-(3-acetyloxy-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethyl]-5-methylpiperidine-1-carboxylate is sourced from PubChem (CID 563189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).