6-(12-acetyloxy-3-hydroxy-4,4,10-trimethyl-7,11,15-trioxo-1,2,3,5,6,12,13,14,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoic acid

C30H40O9 — CID 162938696

IUPAC6-(12-acetyloxy-3-hydroxy-4,4,10-trimethyl-7,11,15-trioxo-1,2,3,5,6,12,13,14,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoic acid
SMILESCC(=O)OC1C(=O)C2=C(C(=O)CC3C2(C)CCC(O)C3(C)C)C2C(=O)CC(C(C)CC(=O)CC(C)C(=O)O)C12
InChIInChI=1S/C30H40O9/c1-13(9-16(32)10-14(2)28(37)38)17-11-18(33)23-22(17)27(39-15(3)31)26(36)25-24(23)19(34)12-20-29(4,5)21(35)7-8-30(20,25)6/h13-14,17,20-23,27,35H,7-12H2,1-6H3,(H,37,38)
InChIKeyVYOBIGIWJCOEAK-UHFFFAOYSA-N
MW544.64 g/mol
LogP3.10
Rot. Bonds7

About 6-(12-acetyloxy-3-hydroxy-4,4,10-trimethyl-7,11,15-trioxo-1,2,3,5,6,12,13,14,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoic acid

6-(12-acetyloxy-3-hydroxy-4,4,10-trimethyl-7,11,15-trioxo-1,2,3,5,6,12,13,14,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoic acid (PubChem CID 162938696) has the molecular formula C30H40O9 and a molecular weight of 544.64 g/mol. Its IUPAC name is 6-(12-acetyloxy-3-hydroxy-4,4,10-trimethyl-7,11,15-trioxo-1,2,3,5,6,12,13,14,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoic acid.

Molecular Properties

Compound Name6-(12-acetyloxy-3-hydroxy-4,4,10-trimethyl-7,11,15-trioxo-1,2,3,5,6,12,13,14,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoic acid
PubChem CID162938696
Molecular FormulaC30H40O9
Molecular Weight544.64 g/mol
Exact Mass544.27
IUPAC Name6-(12-acetyloxy-3-hydroxy-4,4,10-trimethyl-7,11,15-trioxo-1,2,3,5,6,12,13,14,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoic acid
SMILESCC(=O)OC1C(=O)C2=C(C(=O)CC3C2(C)CCC(O)C3(C)C)C2C(=O)CC(C(C)CC(=O)CC(C)C(=O)O)C12
InChIInChI=1S/C30H40O9/c1-13(9-16(32)10-14(2)28(37)38)17-11-18(33)23-22(17)27(39-15(3)31)26(36)25-24(23)19(34)12-20-29(4,5)21(35)7-8-30(20,25)6/h13-14,17,20-23,27,35H,7-12H2,1-6H3,(H,37,38)
InChIKeyVYOBIGIWJCOEAK-UHFFFAOYSA-N
XLogP3.10
TPSA152.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.64
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-(12-acetyloxy-3-hydroxy-4,4,10-trimethyl-7,11,15-trioxo-1,2,3,5,6,12,13,14,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(12-acetyloxy-3-hydroxy-4,4,10-trimethyl-7,11,15-trioxo-1,2,3,5,6,12,13,14,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoic acid?
The IUPAC name of 6-(12-acetyloxy-3-hydroxy-4,4,10-trimethyl-7,11,15-trioxo-1,2,3,5,6,12,13,14,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoic acid (CID 162938696) is 6-(12-acetyloxy-3-hydroxy-4,4,10-trimethyl-7,11,15-trioxo-1,2,3,5,6,12,13,14,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoic acid.
What is the SMILES notation for 6-(12-acetyloxy-3-hydroxy-4,4,10-trimethyl-7,11,15-trioxo-1,2,3,5,6,12,13,14,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoic acid?
The canonical SMILES for 6-(12-acetyloxy-3-hydroxy-4,4,10-trimethyl-7,11,15-trioxo-1,2,3,5,6,12,13,14,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoic acid is CC(=O)OC1C(=O)C2=C(C(=O)CC3C2(C)CCC(O)C3(C)C)C2C(=O)CC(C(C)CC(=O)CC(C)C(=O)O)C12.
What is the InChIKey of 6-(12-acetyloxy-3-hydroxy-4,4,10-trimethyl-7,11,15-trioxo-1,2,3,5,6,12,13,14,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoic acid?
The InChIKey is VYOBIGIWJCOEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40O9/c1-13(9-16(32)10-14(2)28(37)38)17-11-18(33)23-22(17)27(39-15(3)31)26(36)25-24(23)19(34)12-20-29(4,5)21(35)7-8-30(20,25)6/h13-14,17,20-23,27,35H,7-12H2,1-6H3,(H,37,38).
What are the key properties of 6-(12-acetyloxy-3-hydroxy-4,4,10-trimethyl-7,11,15-trioxo-1,2,3,5,6,12,13,14,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoic acid?
6-(12-acetyloxy-3-hydroxy-4,4,10-trimethyl-7,11,15-trioxo-1,2,3,5,6,12,13,14,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoic acid has a molecular weight of 544.64 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(12-acetyloxy-3-hydroxy-4,4,10-trimethyl-7,11,15-trioxo-1,2,3,5,6,12,13,14,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoic acid is sourced from PubChem (CID 162938696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).