[10,13,14-trimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] N-(2-morpholin-4-ylethyl)carbamate

C32H48N2O5 — CID 155395467

IUPAC[10,13,14-trimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] N-(2-morpholin-4-ylethyl)carbamate
SMILESCC12CCC(OC(=O)NCCN3CCOCC3)CC1CCC1C2CCC2(C)C(c3ccc(=O)oc3)CCC12C
InChIInChI=1S/C32H48N2O5/c1-30-11-8-24(39-29(36)33-14-15-34-16-18-37-19-17-34)20-23(30)5-6-27-26(30)10-13-31(2)25(9-12-32(27,31)3)22-4-7-28(35)38-21-22/h4,7,21,23-27H,5-6,8-20H2,1-3H3,(H,33,36)
InChIKeyXJUGKYKXEUMHOG-UHFFFAOYSA-N
MW540.75 g/mol
LogP5.58
Rot. Bonds5

About [10,13,14-trimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] N-(2-morpholin-4-ylethyl)carbamate

[10,13,14-trimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] N-(2-morpholin-4-ylethyl)carbamate (PubChem CID 155395467) has the molecular formula C32H48N2O5 and a molecular weight of 540.75 g/mol. Its IUPAC name is [10,13,14-trimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] N-(2-morpholin-4-ylethyl)carbamate.

Molecular Properties

Compound Name[10,13,14-trimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] N-(2-morpholin-4-ylethyl)carbamate
PubChem CID155395467
Molecular FormulaC32H48N2O5
Molecular Weight540.75 g/mol
Exact Mass540.36
IUPAC Name[10,13,14-trimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] N-(2-morpholin-4-ylethyl)carbamate
SMILESCC12CCC(OC(=O)NCCN3CCOCC3)CC1CCC1C2CCC2(C)C(c3ccc(=O)oc3)CCC12C
InChIInChI=1S/C32H48N2O5/c1-30-11-8-24(39-29(36)33-14-15-34-16-18-37-19-17-34)20-23(30)5-6-27-26(30)10-13-31(2)25(9-12-32(27,31)3)22-4-7-28(35)38-21-22/h4,7,21,23-27H,5-6,8-20H2,1-3H3,(H,33,36)
InChIKeyXJUGKYKXEUMHOG-UHFFFAOYSA-N
XLogP5.58
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.75
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [10,13,14-trimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] N-(2-morpholin-4-ylethyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [10,13,14-trimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] N-(2-morpholin-4-ylethyl)carbamate?
The IUPAC name of [10,13,14-trimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] N-(2-morpholin-4-ylethyl)carbamate (CID 155395467) is [10,13,14-trimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] N-(2-morpholin-4-ylethyl)carbamate.
What is the SMILES notation for [10,13,14-trimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] N-(2-morpholin-4-ylethyl)carbamate?
The canonical SMILES for [10,13,14-trimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] N-(2-morpholin-4-ylethyl)carbamate is CC12CCC(OC(=O)NCCN3CCOCC3)CC1CCC1C2CCC2(C)C(c3ccc(=O)oc3)CCC12C.
What is the InChIKey of [10,13,14-trimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] N-(2-morpholin-4-ylethyl)carbamate?
The InChIKey is XJUGKYKXEUMHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48N2O5/c1-30-11-8-24(39-29(36)33-14-15-34-16-18-37-19-17-34)20-23(30)5-6-27-26(30)10-13-31(2)25(9-12-32(27,31)3)22-4-7-28(35)38-21-22/h4,7,21,23-27H,5-6,8-20H2,1-3H3,(H,33,36).
What are the key properties of [10,13,14-trimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] N-(2-morpholin-4-ylethyl)carbamate?
[10,13,14-trimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] N-(2-morpholin-4-ylethyl)carbamate has a molecular weight of 540.75 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [10,13,14-trimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] N-(2-morpholin-4-ylethyl)carbamate is sourced from PubChem (CID 155395467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).