1-[14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-3-(piperidin-2-ylmethyl)urea

C31H47N3O4 — CID 77136800

IUPAC1-[14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-3-(piperidin-2-ylmethyl)urea
SMILESCC12CCC(NC(=O)NCC3CCCCN3)CC1CCC1C2CCC2(C)C(c3ccc(=O)oc3)CCC12O
InChIInChI=1S/C31H47N3O4/c1-29-13-10-22(34-28(36)33-18-23-5-3-4-16-32-23)17-21(29)7-8-26-25(29)11-14-30(2)24(12-15-31(26,30)37)20-6-9-27(35)38-19-20/h6,9,19,21-26,32,37H,3-5,7-8,10-18H2,1-2H3,(H2,33,34,36)
InChIKeyQZLPYRKVPMLCGR-UHFFFAOYSA-N
MW525.73 g/mol
LogP4.69
Rot. Bonds4

About 1-[14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-3-(piperidin-2-ylmethyl)urea

1-[14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-3-(piperidin-2-ylmethyl)urea (PubChem CID 77136800) has the molecular formula C31H47N3O4 and a molecular weight of 525.73 g/mol. Its IUPAC name is 1-[14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-3-(piperidin-2-ylmethyl)urea.

Molecular Properties

Compound Name1-[14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-3-(piperidin-2-ylmethyl)urea
PubChem CID77136800
Molecular FormulaC31H47N3O4
Molecular Weight525.73 g/mol
Exact Mass525.36
IUPAC Name1-[14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-3-(piperidin-2-ylmethyl)urea
SMILESCC12CCC(NC(=O)NCC3CCCCN3)CC1CCC1C2CCC2(C)C(c3ccc(=O)oc3)CCC12O
InChIInChI=1S/C31H47N3O4/c1-29-13-10-22(34-28(36)33-18-23-5-3-4-16-32-23)17-21(29)7-8-26-25(29)11-14-30(2)24(12-15-31(26,30)37)20-6-9-27(35)38-19-20/h6,9,19,21-26,32,37H,3-5,7-8,10-18H2,1-2H3,(H2,33,34,36)
InChIKeyQZLPYRKVPMLCGR-UHFFFAOYSA-N
XLogP4.69
TPSA103.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.73
LogP ≤ 54.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 1-[14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-3-(piperidin-2-ylmethyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-3-(piperidin-2-ylmethyl)urea?
The IUPAC name of 1-[14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-3-(piperidin-2-ylmethyl)urea (CID 77136800) is 1-[14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-3-(piperidin-2-ylmethyl)urea.
What is the SMILES notation for 1-[14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-3-(piperidin-2-ylmethyl)urea?
The canonical SMILES for 1-[14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-3-(piperidin-2-ylmethyl)urea is CC12CCC(NC(=O)NCC3CCCCN3)CC1CCC1C2CCC2(C)C(c3ccc(=O)oc3)CCC12O.
What is the InChIKey of 1-[14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-3-(piperidin-2-ylmethyl)urea?
The InChIKey is QZLPYRKVPMLCGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47N3O4/c1-29-13-10-22(34-28(36)33-18-23-5-3-4-16-32-23)17-21(29)7-8-26-25(29)11-14-30(2)24(12-15-31(26,30)37)20-6-9-27(35)38-19-20/h6,9,19,21-26,32,37H,3-5,7-8,10-18H2,1-2H3,(H2,33,34,36).
What are the key properties of 1-[14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-3-(piperidin-2-ylmethyl)urea?
1-[14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-3-(piperidin-2-ylmethyl)urea has a molecular weight of 525.73 g/mol, XLogP of 4.69, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-3-(piperidin-2-ylmethyl)urea is sourced from PubChem (CID 77136800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).