3,7,15-trihydroxy-17-(6-hydroxy-4-oxoheptan-2-yl)-4,4,10,13,14-pentamethyl-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one

C29H46O6 — CID 163000220

IUPAC3,7,15-trihydroxy-17-(6-hydroxy-4-oxoheptan-2-yl)-4,4,10,13,14-pentamethyl-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
SMILESCC(O)CC(=O)CC(C)C1CC(O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O
InChIInChI=1S/C29H46O6/c1-15(10-17(31)11-16(2)30)18-12-23(35)29(7)25-19(32)13-21-26(3,4)22(34)8-9-27(21,5)24(25)20(33)14-28(18,29)6/h15-16,18-19,21-23,30,32,34-35H,8-14H2,1-7H3
InChIKeyBYRGJKZMDMBDDL-UHFFFAOYSA-N
MW490.68 g/mol
LogP3.58
Rot. Bonds5

About 3,7,15-trihydroxy-17-(6-hydroxy-4-oxoheptan-2-yl)-4,4,10,13,14-pentamethyl-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one

3,7,15-trihydroxy-17-(6-hydroxy-4-oxoheptan-2-yl)-4,4,10,13,14-pentamethyl-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one (PubChem CID 163000220) has the molecular formula C29H46O6 and a molecular weight of 490.68 g/mol. Its IUPAC name is 3,7,15-trihydroxy-17-(6-hydroxy-4-oxoheptan-2-yl)-4,4,10,13,14-pentamethyl-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one.

Molecular Properties

Compound Name3,7,15-trihydroxy-17-(6-hydroxy-4-oxoheptan-2-yl)-4,4,10,13,14-pentamethyl-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
PubChem CID163000220
Molecular FormulaC29H46O6
Molecular Weight490.68 g/mol
Exact Mass490.33
IUPAC Name3,7,15-trihydroxy-17-(6-hydroxy-4-oxoheptan-2-yl)-4,4,10,13,14-pentamethyl-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
SMILESCC(O)CC(=O)CC(C)C1CC(O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O
InChIInChI=1S/C29H46O6/c1-15(10-17(31)11-16(2)30)18-12-23(35)29(7)25-19(32)13-21-26(3,4)22(34)8-9-27(21,5)24(25)20(33)14-28(18,29)6/h15-16,18-19,21-23,30,32,34-35H,8-14H2,1-7H3
InChIKeyBYRGJKZMDMBDDL-UHFFFAOYSA-N
XLogP3.58
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.68
LogP ≤ 53.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3,7,15-trihydroxy-17-(6-hydroxy-4-oxoheptan-2-yl)-4,4,10,13,14-pentamethyl-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,7,15-trihydroxy-17-(6-hydroxy-4-oxoheptan-2-yl)-4,4,10,13,14-pentamethyl-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one?
The IUPAC name of 3,7,15-trihydroxy-17-(6-hydroxy-4-oxoheptan-2-yl)-4,4,10,13,14-pentamethyl-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one (CID 163000220) is 3,7,15-trihydroxy-17-(6-hydroxy-4-oxoheptan-2-yl)-4,4,10,13,14-pentamethyl-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one.
What is the SMILES notation for 3,7,15-trihydroxy-17-(6-hydroxy-4-oxoheptan-2-yl)-4,4,10,13,14-pentamethyl-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one?
The canonical SMILES for 3,7,15-trihydroxy-17-(6-hydroxy-4-oxoheptan-2-yl)-4,4,10,13,14-pentamethyl-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one is CC(O)CC(=O)CC(C)C1CC(O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O.
What is the InChIKey of 3,7,15-trihydroxy-17-(6-hydroxy-4-oxoheptan-2-yl)-4,4,10,13,14-pentamethyl-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one?
The InChIKey is BYRGJKZMDMBDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46O6/c1-15(10-17(31)11-16(2)30)18-12-23(35)29(7)25-19(32)13-21-26(3,4)22(34)8-9-27(21,5)24(25)20(33)14-28(18,29)6/h15-16,18-19,21-23,30,32,34-35H,8-14H2,1-7H3.
What are the key properties of 3,7,15-trihydroxy-17-(6-hydroxy-4-oxoheptan-2-yl)-4,4,10,13,14-pentamethyl-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one?
3,7,15-trihydroxy-17-(6-hydroxy-4-oxoheptan-2-yl)-4,4,10,13,14-pentamethyl-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one has a molecular weight of 490.68 g/mol, XLogP of 3.58, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,15-trihydroxy-17-(6-hydroxy-4-oxoheptan-2-yl)-4,4,10,13,14-pentamethyl-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one is sourced from PubChem (CID 163000220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).