(6R)-6-[(5R,10S,12S,13S,14R,17R)-4,4,5,10,12,13,14-heptamethyl-3,7,11,15-tetraoxo-1,2,6,12,16,17-hexahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid

C32H44O7 — CID 59722284

IUPAC(6R)-6-[(5R,10S,12S,13S,14R,17R)-4,4,5,10,12,13,14-heptamethyl-3,7,11,15-tetraoxo-1,2,6,12,16,17-hexahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid
SMILESCC(CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@@H](C)[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@]1(C)CC3=O)C(=O)O
InChIInChI=1S/C32H44O7/c1-16(12-19(33)13-17(2)27(38)39)20-14-23(36)32(9)24-21(34)15-30(7)28(4,5)22(35)10-11-29(30,6)25(24)26(37)18(3)31(20,32)8/h16-18,20H,10-15H2,1-9H3,(H,38,39)/t16-,17?,18-,20-,29-,30+,31-,32+/m1/s1
InChIKeyAOCJFWAONJWQAH-AZOYGGTQSA-N
MW540.70 g/mol
LogP5.18
Rot. Bonds6

About (6R)-6-[(5R,10S,12S,13S,14R,17R)-4,4,5,10,12,13,14-heptamethyl-3,7,11,15-tetraoxo-1,2,6,12,16,17-hexahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid

(6R)-6-[(5R,10S,12S,13S,14R,17R)-4,4,5,10,12,13,14-heptamethyl-3,7,11,15-tetraoxo-1,2,6,12,16,17-hexahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid (PubChem CID 59722284) has the molecular formula C32H44O7 and a molecular weight of 540.70 g/mol. Its IUPAC name is (6R)-6-[(5R,10S,12S,13S,14R,17R)-4,4,5,10,12,13,14-heptamethyl-3,7,11,15-tetraoxo-1,2,6,12,16,17-hexahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid.

Molecular Properties

Compound Name(6R)-6-[(5R,10S,12S,13S,14R,17R)-4,4,5,10,12,13,14-heptamethyl-3,7,11,15-tetraoxo-1,2,6,12,16,17-hexahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid
PubChem CID59722284
Molecular FormulaC32H44O7
Molecular Weight540.70 g/mol
Exact Mass540.31
IUPAC Name(6R)-6-[(5R,10S,12S,13S,14R,17R)-4,4,5,10,12,13,14-heptamethyl-3,7,11,15-tetraoxo-1,2,6,12,16,17-hexahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid
SMILESCC(CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@@H](C)[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@]1(C)CC3=O)C(=O)O
InChIInChI=1S/C32H44O7/c1-16(12-19(33)13-17(2)27(38)39)20-14-23(36)32(9)24-21(34)15-30(7)28(4,5)22(35)10-11-29(30,6)25(24)26(37)18(3)31(20,32)8/h16-18,20H,10-15H2,1-9H3,(H,38,39)/t16-,17?,18-,20-,29-,30+,31-,32+/m1/s1
InChIKeyAOCJFWAONJWQAH-AZOYGGTQSA-N
XLogP5.18
TPSA122.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.70
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (6R)-6-[(5R,10S,12S,13S,14R,17R)-4,4,5,10,12,13,14-heptamethyl-3,7,11,15-tetraoxo-1,2,6,12,16,17-hexahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-[(5R,10S,12S,13S,14R,17R)-4,4,5,10,12,13,14-heptamethyl-3,7,11,15-tetraoxo-1,2,6,12,16,17-hexahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid?
The IUPAC name of (6R)-6-[(5R,10S,12S,13S,14R,17R)-4,4,5,10,12,13,14-heptamethyl-3,7,11,15-tetraoxo-1,2,6,12,16,17-hexahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid (CID 59722284) is (6R)-6-[(5R,10S,12S,13S,14R,17R)-4,4,5,10,12,13,14-heptamethyl-3,7,11,15-tetraoxo-1,2,6,12,16,17-hexahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid.
What is the SMILES notation for (6R)-6-[(5R,10S,12S,13S,14R,17R)-4,4,5,10,12,13,14-heptamethyl-3,7,11,15-tetraoxo-1,2,6,12,16,17-hexahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid?
The canonical SMILES for (6R)-6-[(5R,10S,12S,13S,14R,17R)-4,4,5,10,12,13,14-heptamethyl-3,7,11,15-tetraoxo-1,2,6,12,16,17-hexahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid is CC(CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@@H](C)[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@]1(C)CC3=O)C(=O)O.
What is the InChIKey of (6R)-6-[(5R,10S,12S,13S,14R,17R)-4,4,5,10,12,13,14-heptamethyl-3,7,11,15-tetraoxo-1,2,6,12,16,17-hexahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid?
The InChIKey is AOCJFWAONJWQAH-AZOYGGTQSA-N. The full InChI is InChI=1S/C32H44O7/c1-16(12-19(33)13-17(2)27(38)39)20-14-23(36)32(9)24-21(34)15-30(7)28(4,5)22(35)10-11-29(30,6)25(24)26(37)18(3)31(20,32)8/h16-18,20H,10-15H2,1-9H3,(H,38,39)/t16-,17?,18-,20-,29-,30+,31-,32+/m1/s1.
What are the key properties of (6R)-6-[(5R,10S,12S,13S,14R,17R)-4,4,5,10,12,13,14-heptamethyl-3,7,11,15-tetraoxo-1,2,6,12,16,17-hexahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid?
(6R)-6-[(5R,10S,12S,13S,14R,17R)-4,4,5,10,12,13,14-heptamethyl-3,7,11,15-tetraoxo-1,2,6,12,16,17-hexahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid has a molecular weight of 540.70 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[(5R,10S,12S,13S,14R,17R)-4,4,5,10,12,13,14-heptamethyl-3,7,11,15-tetraoxo-1,2,6,12,16,17-hexahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid is sourced from PubChem (CID 59722284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).