13-hexyl-2,10,25-trihydroxy-9-(hydroxymethyl)-4,5,9,20-tetramethylhexacyclo[18.5.2.01,18.04,17.05,14.08,13]heptacos-16-en-23-yn-15-one

C38H58O5 — CID 162827955

IUPAC13-hexyl-2,10,25-trihydroxy-9-(hydroxymethyl)-4,5,9,20-tetramethylhexacyclo[18.5.2.01,18.04,17.05,14.08,13]heptacos-16-en-23-yn-15-one
SMILESCCCCCCC12CCC(O)C(C)(CO)C1CCC1(C)C2C(=O)C=C2C3CC4(C)CCC#CC(O)C3(CC4)C(O)CC21C
InChIInChI=1S/C38H58O5/c1-6-7-8-10-16-37-18-14-29(41)34(3,24-39)28(37)13-17-35(4)32(37)27(40)21-25-26-22-33(2)15-11-9-12-30(42)38(26,20-19-33)31(43)23-36(25,35)5/h21,26,28-32,39,41-43H,6-8,10-11,13-20,22-24H2,1-5H3
InChIKeyOHZIQESAJXZTJB-UHFFFAOYSA-N
MW594.88 g/mol
LogP6.36
Rot. Bonds6

About 13-hexyl-2,10,25-trihydroxy-9-(hydroxymethyl)-4,5,9,20-tetramethylhexacyclo[18.5.2.01,18.04,17.05,14.08,13]heptacos-16-en-23-yn-15-one

13-hexyl-2,10,25-trihydroxy-9-(hydroxymethyl)-4,5,9,20-tetramethylhexacyclo[18.5.2.01,18.04,17.05,14.08,13]heptacos-16-en-23-yn-15-one (PubChem CID 162827955) has the molecular formula C38H58O5 and a molecular weight of 594.88 g/mol. Its IUPAC name is 13-hexyl-2,10,25-trihydroxy-9-(hydroxymethyl)-4,5,9,20-tetramethylhexacyclo[18.5.2.01,18.04,17.05,14.08,13]heptacos-16-en-23-yn-15-one.

Molecular Properties

Compound Name13-hexyl-2,10,25-trihydroxy-9-(hydroxymethyl)-4,5,9,20-tetramethylhexacyclo[18.5.2.01,18.04,17.05,14.08,13]heptacos-16-en-23-yn-15-one
PubChem CID162827955
Molecular FormulaC38H58O5
Molecular Weight594.88 g/mol
Exact Mass594.43
IUPAC Name13-hexyl-2,10,25-trihydroxy-9-(hydroxymethyl)-4,5,9,20-tetramethylhexacyclo[18.5.2.01,18.04,17.05,14.08,13]heptacos-16-en-23-yn-15-one
SMILESCCCCCCC12CCC(O)C(C)(CO)C1CCC1(C)C2C(=O)C=C2C3CC4(C)CCC#CC(O)C3(CC4)C(O)CC21C
InChIInChI=1S/C38H58O5/c1-6-7-8-10-16-37-18-14-29(41)34(3,24-39)28(37)13-17-35(4)32(37)27(40)21-25-26-22-33(2)15-11-9-12-30(42)38(26,20-19-33)31(43)23-36(25,35)5/h21,26,28-32,39,41-43H,6-8,10-11,13-20,22-24H2,1-5H3
InChIKeyOHZIQESAJXZTJB-UHFFFAOYSA-N
XLogP6.36
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.88
LogP ≤ 56.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 13-hexyl-2,10,25-trihydroxy-9-(hydroxymethyl)-4,5,9,20-tetramethylhexacyclo[18.5.2.01,18.04,17.05,14.08,13]heptacos-16-en-23-yn-15-one with MolForge

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Related Compounds

(1R,2S,4S,5R,8S,9S,10S,13S,14R,18R,20S,25R)-9-[(1S)-1,2-dihydroxyethyl]-13-hexyl-2,10,25-trihydroxy-4,5,9,20-tetramethylhexacyclo[18.5.2.01,18.04,17.05,14.08,13]heptacos-16-en-23-yn-15-one
CID 163089834
13-cyclohexyl-2,10,25-trihydroxy-9-(hydroxymethyl)-4,5,9,20-tetramethylhexacyclo[18.5.2.01,18.04,17.05,14.08,13]heptacos-16-en-23-yn-15-one
CID 163038843
(1R,2S,4S,5R,6S,11S,13R,17R,18S,21S,22S,23S)-22-[(1S)-1,2-dihydroxyethyl]-4,6,21-trihydroxy-2,11,22-trimethylheptacyclo[16.7.4.25,11.01,17.02,14.05,13.018,23]hentriacont-14-en-7-yn-16-one
CID 162877390
9-(1,2-dihydroxyethyl)-2,26,30-trihydroxy-4,5,14,21-tetramethylheptacyclo[19.5.2.29,13.01,19.04,18.05,15.08,14]triaconta-11,17-dien-24-yn-16-one
CID 162836372
(1R,2R,5S,6R,9R,10S,11S,14S,15R,19S,21R)-11-hydroxy-10-(hydroxymethyl)-2,5,6,10,14,21-hexamethyl-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-ene-16,22-dione
CID 165342471
11-hydroxy-10-(hydroxymethyl)-2,5,6,10,14,21-hexamethyl-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-ene-16,22-dione
CID 131751691
(1'S,2'S,4'S,5'S,6'R,11'R,13'R,17'R,18'S,21'S,22'S,23'S,27'R)-22'-[(1S)-1,2-dihydroxyethyl]-4',6',21'-trihydroxy-27'-(imidazol-1-ylmethyl)-2',11',22'-trimethylspiro[cyclopentane-1,31'-heptacyclo[16.7.4.25,11.01,17.02,14.05,13.018,23]hentriacont-14-en-7-yne]-16'-one
CID 162826527
octadecyl (2R,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 21124569
benzyl (2S,4aS,6aR,6aS,6bR,8aR,9R,12aS,14bR)-10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 174159119
(2S,4aS,6aR,6aS,6bR,8aS,10S,12aS,14bS)-10-hydroxy-2-(hydroxymethyl)-2,4a,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one
CID 163048473
(1R,5R,6S,9S,10R,11S,14R,15S,17R,20R,24S,28R)-9,17-dihydroxy-10,28-bis(hydroxymethyl)-6,10,14,15,26,26-hexamethylheptacyclo[15.10.1.02,15.05,14.06,11.020,24.024,28]octacosa-2,18-dien-4-one
CID 162847585
(1R,2S,4R,7S,11S,12R,13S,18R,20R,24R,25S,28S,29S,30S)-29-[(1S)-1,2-dihydroxyethyl]-4,13,28-trihydroxy-2,18,29-trimethylnonacyclo[23.7.4.111,18.01,24.02,21.04,12.07,11.012,20.025,30]heptatriaconta-5,21-dien-14-yn-23-one
CID 163099148

Frequently Asked Questions

What is the IUPAC name of 13-hexyl-2,10,25-trihydroxy-9-(hydroxymethyl)-4,5,9,20-tetramethylhexacyclo[18.5.2.01,18.04,17.05,14.08,13]heptacos-16-en-23-yn-15-one?
The IUPAC name of 13-hexyl-2,10,25-trihydroxy-9-(hydroxymethyl)-4,5,9,20-tetramethylhexacyclo[18.5.2.01,18.04,17.05,14.08,13]heptacos-16-en-23-yn-15-one (CID 162827955) is 13-hexyl-2,10,25-trihydroxy-9-(hydroxymethyl)-4,5,9,20-tetramethylhexacyclo[18.5.2.01,18.04,17.05,14.08,13]heptacos-16-en-23-yn-15-one.
What is the SMILES notation for 13-hexyl-2,10,25-trihydroxy-9-(hydroxymethyl)-4,5,9,20-tetramethylhexacyclo[18.5.2.01,18.04,17.05,14.08,13]heptacos-16-en-23-yn-15-one?
The canonical SMILES for 13-hexyl-2,10,25-trihydroxy-9-(hydroxymethyl)-4,5,9,20-tetramethylhexacyclo[18.5.2.01,18.04,17.05,14.08,13]heptacos-16-en-23-yn-15-one is CCCCCCC12CCC(O)C(C)(CO)C1CCC1(C)C2C(=O)C=C2C3CC4(C)CCC#CC(O)C3(CC4)C(O)CC21C.
What is the InChIKey of 13-hexyl-2,10,25-trihydroxy-9-(hydroxymethyl)-4,5,9,20-tetramethylhexacyclo[18.5.2.01,18.04,17.05,14.08,13]heptacos-16-en-23-yn-15-one?
The InChIKey is OHZIQESAJXZTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H58O5/c1-6-7-8-10-16-37-18-14-29(41)34(3,24-39)28(37)13-17-35(4)32(37)27(40)21-25-26-22-33(2)15-11-9-12-30(42)38(26,20-19-33)31(43)23-36(25,35)5/h21,26,28-32,39,41-43H,6-8,10-11,13-20,22-24H2,1-5H3.
What are the key properties of 13-hexyl-2,10,25-trihydroxy-9-(hydroxymethyl)-4,5,9,20-tetramethylhexacyclo[18.5.2.01,18.04,17.05,14.08,13]heptacos-16-en-23-yn-15-one?
13-hexyl-2,10,25-trihydroxy-9-(hydroxymethyl)-4,5,9,20-tetramethylhexacyclo[18.5.2.01,18.04,17.05,14.08,13]heptacos-16-en-23-yn-15-one has a molecular weight of 594.88 g/mol, XLogP of 6.36, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-hexyl-2,10,25-trihydroxy-9-(hydroxymethyl)-4,5,9,20-tetramethylhexacyclo[18.5.2.01,18.04,17.05,14.08,13]heptacos-16-en-23-yn-15-one is sourced from PubChem (CID 162827955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).