(2R,6R)-6-[(3S,5R,10S,12S,13R,14R,17R)-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 162938697

IUPAC(2R,6R)-6-[(3S,5R,10S,12S,13R,14R,17R)-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)O[C@@H]1C(=O)C2=C(C(=O)C[C@H]3C(C)(C)[C@@H](O)CC[C@]23C)[C@@H]2C(=O)C[C@H]([C@H](C)CC(=O)C[C@@H](C)C(=O)O)[C@H]21
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)/t13-,14-,17-,20+,21+,22-,23-,27+,30+/m1/s1
InChIKeyVYOBIGIWJCOEAK-HDWJTCTBSA-N
MW544.64 g/mol
LogP3.10
Rot. Bonds7

About (2R,6R)-6-[(3S,5R,10S,12S,13R,14R,17R)-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

(2R,6R)-6-[(3S,5R,10S,12S,13R,14R,17R)-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 162938697) has the molecular formula C30H40O9 and a molecular weight of 544.64 g/mol. Its IUPAC name is (2R,6R)-6-[(3S,5R,10S,12S,13R,14R,17R)-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 Name(2R,6R)-6-[(3S,5R,10S,12S,13R,14R,17R)-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 CID162938697
Molecular FormulaC30H40O9
Molecular Weight544.64 g/mol
Exact Mass544.27
IUPAC Name(2R,6R)-6-[(3S,5R,10S,12S,13R,14R,17R)-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)O[C@@H]1C(=O)C2=C(C(=O)C[C@H]3C(C)(C)[C@@H](O)CC[C@]23C)[C@@H]2C(=O)C[C@H]([C@H](C)CC(=O)C[C@@H](C)C(=O)O)[C@H]21
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)/t13-,14-,17-,20+,21+,22-,23-,27+,30+/m1/s1
InChIKeyVYOBIGIWJCOEAK-HDWJTCTBSA-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 (2R,6R)-6-[(3S,5R,10S,12S,13R,14R,17R)-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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Related Compounds

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
2-methyl-4-oxo-6-(3,7,12-trihydroxy-4,4,10-trimethyl-11,15-dioxo-2,3,5,6,7,12,13,14,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)heptanoic acid
CID 162997255
methyl (6R)-6-[(3S,5R,10S,12S,13R,14R)-12-acetyloxy-3-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoate
CID 171319908
(2R,6R)-6-[(3S,5R,7S,10S,12S,13R,14R,17R)-12-acetyloxy-3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid
CID 124504841
6-(12-acetyloxy-3-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12-hexahydrocyclopenta[a]phenanthren-17-ylidene)-2-methyl-4-oxoheptanoic acid
CID 163064680
butyl (6R)-6-[(3S,5R,10S,12S,13R,14R,17R)-12-acetyloxy-3-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoate
CID 54754513
6-(3-acetyloxy-12-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoic acid
CID 162955419
(2S,6R)-6-[(3S,5S,10S,12S,13R,14R)-3,12-dihydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12-hexahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid
CID 162815089
6-[(3S,7S,10S,13R,14R,17R)-3,7-dihydroxy-4,4,10,13-tetramethyl-11,15-dioxo-1,2,3,5,6,7,12,14,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid
CID 59595647
(4R)-4-[(3S,5R,10S,12S,13S,14R,17R)-12-acetyloxy-3-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 125037788
6-[(3S,5R,7S,10S,12S,13R,14S)-12-acetyloxy-3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid
CID 139585069
(6R)-6-[(3S,7S,10S,13R,14R,17R)-3-acetyloxy-7-hydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid
CID 46853393

Frequently Asked Questions

What is the IUPAC name of (2R,6R)-6-[(3S,5R,10S,12S,13R,14R,17R)-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 (2R,6R)-6-[(3S,5R,10S,12S,13R,14R,17R)-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 162938697) is (2R,6R)-6-[(3S,5R,10S,12S,13R,14R,17R)-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 (2R,6R)-6-[(3S,5R,10S,12S,13R,14R,17R)-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 (2R,6R)-6-[(3S,5R,10S,12S,13R,14R,17R)-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)O[C@@H]1C(=O)C2=C(C(=O)C[C@H]3C(C)(C)[C@@H](O)CC[C@]23C)[C@@H]2C(=O)C[C@H]([C@H](C)CC(=O)C[C@@H](C)C(=O)O)[C@H]21.
What is the InChIKey of (2R,6R)-6-[(3S,5R,10S,12S,13R,14R,17R)-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-HDWJTCTBSA-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)/t13-,14-,17-,20+,21+,22-,23-,27+,30+/m1/s1.
What are the key properties of (2R,6R)-6-[(3S,5R,10S,12S,13R,14R,17R)-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?
(2R,6R)-6-[(3S,5R,10S,12S,13R,14R,17R)-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 (2R,6R)-6-[(3S,5R,10S,12S,13R,14R,17R)-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 162938697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).