(2R)-2-[(3R,5R,10S,13R,14R,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-16-oxo-1,2,3,5,6,7,11,12,15,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid

C32H48O5 — CID 146682773

IUPAC(2R)-2-[(3R,5R,10S,13R,14R,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-16-oxo-1,2,3,5,6,7,11,12,15,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid
SMILESCC(=O)O[C@@H]1CC[C@]2(C)C3=C(CC[C@H]2C1(C)C)[C@]1(C)CC(=O)[C@H]([C@@H](CCC=C(C)C)C(=O)O)[C@@]1(C)CC3
InChIInChI=1S/C32H48O5/c1-19(2)10-9-11-21(28(35)36)27-24(34)18-32(8)23-12-13-25-29(4,5)26(37-20(3)33)15-16-30(25,6)22(23)14-17-31(27,32)7/h10,21,25-27H,9,11-18H2,1-8H3,(H,35,36)/t21-,25+,26-,27+,30-,31-,32+/m1/s1
InChIKeyASXVTXVWYAWTOQ-STVBAHQGSA-N
MW512.73 g/mol
LogP7.29
Rot. Bonds6

About (2R)-2-[(3R,5R,10S,13R,14R,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-16-oxo-1,2,3,5,6,7,11,12,15,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid

(2R)-2-[(3R,5R,10S,13R,14R,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-16-oxo-1,2,3,5,6,7,11,12,15,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid (PubChem CID 146682773) has the molecular formula C32H48O5 and a molecular weight of 512.73 g/mol. Its IUPAC name is (2R)-2-[(3R,5R,10S,13R,14R,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-16-oxo-1,2,3,5,6,7,11,12,15,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid.

Molecular Properties

Compound Name(2R)-2-[(3R,5R,10S,13R,14R,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-16-oxo-1,2,3,5,6,7,11,12,15,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid
PubChem CID146682773
Molecular FormulaC32H48O5
Molecular Weight512.73 g/mol
Exact Mass512.35
IUPAC Name(2R)-2-[(3R,5R,10S,13R,14R,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-16-oxo-1,2,3,5,6,7,11,12,15,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid
SMILESCC(=O)O[C@@H]1CC[C@]2(C)C3=C(CC[C@H]2C1(C)C)[C@]1(C)CC(=O)[C@H]([C@@H](CCC=C(C)C)C(=O)O)[C@@]1(C)CC3
InChIInChI=1S/C32H48O5/c1-19(2)10-9-11-21(28(35)36)27-24(34)18-32(8)23-12-13-25-29(4,5)26(37-20(3)33)15-16-30(25,6)22(23)14-17-31(27,32)7/h10,21,25-27H,9,11-18H2,1-8H3,(H,35,36)/t21-,25+,26-,27+,30-,31-,32+/m1/s1
InChIKeyASXVTXVWYAWTOQ-STVBAHQGSA-N
XLogP7.29
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.73
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2R)-2-[(3R,5R,10S,13R,14R,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-16-oxo-1,2,3,5,6,7,11,12,15,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid with MolForge

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Related Compounds

(2S)-2-[(3R,5S,10S,13S,14S,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid
CID 124909747
(2R)-2-[(3S,5S,10S,13R,14R,16R,17R)-3-acetyloxy-16-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid
CID 162878280
2-[3-acetyloxy-4,4,10,13,14-pentamethyl-15-(2-oxopropyl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid
CID 163064834
[(3S,5S,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 51669122
[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl] (2R)-2-[(3R,5R,10S,13R,14R,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoate
CID 162987099
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2R)-2-[(3R,5R,14R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoate
CID 139587269
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2R)-2-[(3R,5R,10S,13R,14R,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoate
CID 10770638
2-[(5R,10S,13R,14R,17R)-3-acetyloxy-16-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid
CID 154790911
(2S)-2-[(3S,5R,10S,13R,14R,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
CID 169088838
[(3S,5R,10S,13R,14R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-aminoacetate
CID 155097706
(2R)-2-[(3S,5S,10S,13R,14R,16R,17R)-3-acetyloxy-16-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-6-enoic acid
CID 162930813
[(3S,10S,13R,14R,17R)-17-[(2S,3S)-3-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 155377117

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3R,5R,10S,13R,14R,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-16-oxo-1,2,3,5,6,7,11,12,15,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid?
The IUPAC name of (2R)-2-[(3R,5R,10S,13R,14R,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-16-oxo-1,2,3,5,6,7,11,12,15,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid (CID 146682773) is (2R)-2-[(3R,5R,10S,13R,14R,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-16-oxo-1,2,3,5,6,7,11,12,15,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid.
What is the SMILES notation for (2R)-2-[(3R,5R,10S,13R,14R,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-16-oxo-1,2,3,5,6,7,11,12,15,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid?
The canonical SMILES for (2R)-2-[(3R,5R,10S,13R,14R,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-16-oxo-1,2,3,5,6,7,11,12,15,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid is CC(=O)O[C@@H]1CC[C@]2(C)C3=C(CC[C@H]2C1(C)C)[C@]1(C)CC(=O)[C@H]([C@@H](CCC=C(C)C)C(=O)O)[C@@]1(C)CC3.
What is the InChIKey of (2R)-2-[(3R,5R,10S,13R,14R,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-16-oxo-1,2,3,5,6,7,11,12,15,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid?
The InChIKey is ASXVTXVWYAWTOQ-STVBAHQGSA-N. The full InChI is InChI=1S/C32H48O5/c1-19(2)10-9-11-21(28(35)36)27-24(34)18-32(8)23-12-13-25-29(4,5)26(37-20(3)33)15-16-30(25,6)22(23)14-17-31(27,32)7/h10,21,25-27H,9,11-18H2,1-8H3,(H,35,36)/t21-,25+,26-,27+,30-,31-,32+/m1/s1.
What are the key properties of (2R)-2-[(3R,5R,10S,13R,14R,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-16-oxo-1,2,3,5,6,7,11,12,15,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid?
(2R)-2-[(3R,5R,10S,13R,14R,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-16-oxo-1,2,3,5,6,7,11,12,15,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid has a molecular weight of 512.73 g/mol, XLogP of 7.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3R,5R,10S,13R,14R,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-16-oxo-1,2,3,5,6,7,11,12,15,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid is sourced from PubChem (CID 146682773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).