6-(14,22-dihydroxy-7,11,19-trimethyl-8,17-dioxo-20-pentacyclo[13.7.0.01,19.07,12.011,16]docos-15-en-4-ynyl)-4-hydroxy-2-methylhept-2-enoic acid

C33H44O7 — CID 162839356

IUPAC6-(14,22-dihydroxy-7,11,19-trimethyl-8,17-dioxo-20-pentacyclo[13.7.0.01,19.07,12.011,16]docos-15-en-4-ynyl)-4-hydroxy-2-methylhept-2-enoic acid
SMILESCC(=CC(O)CC(C)C1CC(O)C23CCC#CCC4(C)C(=O)CCC5(C)C(=C2C(O)CC45)C(=O)CC13C)C(=O)O
InChIInChI=1S/C33H44O7/c1-18(13-20(34)14-19(2)29(39)40)21-15-26(38)33-11-8-6-7-10-30(3)24-16-22(35)28(33)27(23(36)17-32(21,33)5)31(24,4)12-9-25(30)37/h14,18,20-22,24,26,34-35,38H,8-13,15-17H2,1-5H3,(H,39,40)
InChIKeyBVYATMFPWLZNNM-UHFFFAOYSA-N
MW552.71 g/mol
LogP3.99
Rot. Bonds5

About 6-(14,22-dihydroxy-7,11,19-trimethyl-8,17-dioxo-20-pentacyclo[13.7.0.01,19.07,12.011,16]docos-15-en-4-ynyl)-4-hydroxy-2-methylhept-2-enoic acid

6-(14,22-dihydroxy-7,11,19-trimethyl-8,17-dioxo-20-pentacyclo[13.7.0.01,19.07,12.011,16]docos-15-en-4-ynyl)-4-hydroxy-2-methylhept-2-enoic acid (PubChem CID 162839356) has the molecular formula C33H44O7 and a molecular weight of 552.71 g/mol. Its IUPAC name is 6-(14,22-dihydroxy-7,11,19-trimethyl-8,17-dioxo-20-pentacyclo[13.7.0.01,19.07,12.011,16]docos-15-en-4-ynyl)-4-hydroxy-2-methylhept-2-enoic acid.

Molecular Properties

Compound Name6-(14,22-dihydroxy-7,11,19-trimethyl-8,17-dioxo-20-pentacyclo[13.7.0.01,19.07,12.011,16]docos-15-en-4-ynyl)-4-hydroxy-2-methylhept-2-enoic acid
PubChem CID162839356
Molecular FormulaC33H44O7
Molecular Weight552.71 g/mol
Exact Mass552.31
IUPAC Name6-(14,22-dihydroxy-7,11,19-trimethyl-8,17-dioxo-20-pentacyclo[13.7.0.01,19.07,12.011,16]docos-15-en-4-ynyl)-4-hydroxy-2-methylhept-2-enoic acid
SMILESCC(=CC(O)CC(C)C1CC(O)C23CCC#CCC4(C)C(=O)CCC5(C)C(=C2C(O)CC45)C(=O)CC13C)C(=O)O
InChIInChI=1S/C33H44O7/c1-18(13-20(34)14-19(2)29(39)40)21-15-26(38)33-11-8-6-7-10-30(3)24-16-22(35)28(33)27(23(36)17-32(21,33)5)31(24,4)12-9-25(30)37/h14,18,20-22,24,26,34-35,38H,8-13,15-17H2,1-5H3,(H,39,40)
InChIKeyBVYATMFPWLZNNM-UHFFFAOYSA-N
XLogP3.99
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.71
LogP ≤ 53.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 6-(14,22-dihydroxy-7,11,19-trimethyl-8,17-dioxo-20-pentacyclo[13.7.0.01,19.07,12.011,16]docos-15-en-4-ynyl)-4-hydroxy-2-methylhept-2-enoic acid with MolForge

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Related Compounds

6-[7,15-dihydroxy-14-(2-hydroxyethyl)-4,4,10,13-tetramethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2-methylhept-2-enoic acid
CID 162838632
6-[7,15-dihydroxy-4,10,13,14-tetramethyl-4-(3-methylbutyl)-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2-methylhept-2-enoic acid
CID 163100871
(4S,6R)-4-hydroxy-6-[(7S,10S,13R,14R,17R)-7-hydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
CID 171318190
(E,4S,6R)-4-hydroxy-6-[(3S,5R,10S,13R,14R,17R)-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-methylhept-2-enoic acid
CID 10601916
(E)-4-hydroxy-2-methyl-6-(3,7,12-trihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)hept-2-enoic acid
CID 131751953
(E,4S,6R)-4-hydroxy-2-methyl-6-[(3S,5R,7S,10S,12S,13R,14R,17R)-3,7,12-trihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoic acid
CID 10721020
4-[7,15-dihydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 14109385
(E,6R)-6-[(4R,5R,7S,10S,13R,14R,17R)-7-hydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
CID 122182451
(6R)-6-[(7S,10S,13R,14R,15S,17R)-7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid
CID 102004818
(2R,6S)-6-[(5S,7S,10R,13R,14S,15S,17S)-7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid
CID 125038238
(E,4R,5R,6S)-5-[(diaminomethylideneamino)methyl]-6-[(4S,5S,7R,10S,13R,14R,15S,17R)-7,15-dihydroxy-4,10,13,14-tetramethyl-4-[2-(methylamino)ethyl]-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2-methylhept-2-enoic acid
CID 162866209
butyl (4R)-4-[(5R,7S,10S,13R,14R,15S,17R)-7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 71561506

Frequently Asked Questions

What is the IUPAC name of 6-(14,22-dihydroxy-7,11,19-trimethyl-8,17-dioxo-20-pentacyclo[13.7.0.01,19.07,12.011,16]docos-15-en-4-ynyl)-4-hydroxy-2-methylhept-2-enoic acid?
The IUPAC name of 6-(14,22-dihydroxy-7,11,19-trimethyl-8,17-dioxo-20-pentacyclo[13.7.0.01,19.07,12.011,16]docos-15-en-4-ynyl)-4-hydroxy-2-methylhept-2-enoic acid (CID 162839356) is 6-(14,22-dihydroxy-7,11,19-trimethyl-8,17-dioxo-20-pentacyclo[13.7.0.01,19.07,12.011,16]docos-15-en-4-ynyl)-4-hydroxy-2-methylhept-2-enoic acid.
What is the SMILES notation for 6-(14,22-dihydroxy-7,11,19-trimethyl-8,17-dioxo-20-pentacyclo[13.7.0.01,19.07,12.011,16]docos-15-en-4-ynyl)-4-hydroxy-2-methylhept-2-enoic acid?
The canonical SMILES for 6-(14,22-dihydroxy-7,11,19-trimethyl-8,17-dioxo-20-pentacyclo[13.7.0.01,19.07,12.011,16]docos-15-en-4-ynyl)-4-hydroxy-2-methylhept-2-enoic acid is CC(=CC(O)CC(C)C1CC(O)C23CCC#CCC4(C)C(=O)CCC5(C)C(=C2C(O)CC45)C(=O)CC13C)C(=O)O.
What is the InChIKey of 6-(14,22-dihydroxy-7,11,19-trimethyl-8,17-dioxo-20-pentacyclo[13.7.0.01,19.07,12.011,16]docos-15-en-4-ynyl)-4-hydroxy-2-methylhept-2-enoic acid?
The InChIKey is BVYATMFPWLZNNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44O7/c1-18(13-20(34)14-19(2)29(39)40)21-15-26(38)33-11-8-6-7-10-30(3)24-16-22(35)28(33)27(23(36)17-32(21,33)5)31(24,4)12-9-25(30)37/h14,18,20-22,24,26,34-35,38H,8-13,15-17H2,1-5H3,(H,39,40).
What are the key properties of 6-(14,22-dihydroxy-7,11,19-trimethyl-8,17-dioxo-20-pentacyclo[13.7.0.01,19.07,12.011,16]docos-15-en-4-ynyl)-4-hydroxy-2-methylhept-2-enoic acid?
6-(14,22-dihydroxy-7,11,19-trimethyl-8,17-dioxo-20-pentacyclo[13.7.0.01,19.07,12.011,16]docos-15-en-4-ynyl)-4-hydroxy-2-methylhept-2-enoic acid has a molecular weight of 552.71 g/mol, XLogP of 3.99, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(14,22-dihydroxy-7,11,19-trimethyl-8,17-dioxo-20-pentacyclo[13.7.0.01,19.07,12.011,16]docos-15-en-4-ynyl)-4-hydroxy-2-methylhept-2-enoic acid is sourced from PubChem (CID 162839356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).