2-(hydroxymethyl)-15-methyl-14-(6-methylheptan-2-yl)-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-ene-5,7,8-triol

C27H44O5 — CID 74034361

IUPAC2-(hydroxymethyl)-15-methyl-14-(6-methylheptan-2-yl)-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-ene-5,7,8-triol
SMILESCC(C)CCCC(C)C1CCC2C3=CC(O)C4(O)CC(O)CCC4(CO)C34OC4CC21C
InChIInChI=1S/C27H44O5/c1-16(2)6-5-7-17(3)19-8-9-20-21-12-22(30)26(31)13-18(29)10-11-25(26,15-28)27(21)23(32-27)14-24(19,20)4/h12,16-20,22-23,28-31H,5-11,13-15H2,1-4H3
InChIKeyOTKIUMWOGJSAJR-UHFFFAOYSA-N
MW448.64 g/mol
LogP3.58
Rot. Bonds6

About 2-(hydroxymethyl)-15-methyl-14-(6-methylheptan-2-yl)-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-ene-5,7,8-triol

2-(hydroxymethyl)-15-methyl-14-(6-methylheptan-2-yl)-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-ene-5,7,8-triol (PubChem CID 74034361) has the molecular formula C27H44O5 and a molecular weight of 448.64 g/mol. Its IUPAC name is 2-(hydroxymethyl)-15-methyl-14-(6-methylheptan-2-yl)-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-ene-5,7,8-triol.

Molecular Properties

Compound Name2-(hydroxymethyl)-15-methyl-14-(6-methylheptan-2-yl)-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-ene-5,7,8-triol
PubChem CID74034361
Molecular FormulaC27H44O5
Molecular Weight448.64 g/mol
Exact Mass448.32
IUPAC Name2-(hydroxymethyl)-15-methyl-14-(6-methylheptan-2-yl)-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-ene-5,7,8-triol
SMILESCC(C)CCCC(C)C1CCC2C3=CC(O)C4(O)CC(O)CCC4(CO)C34OC4CC21C
InChIInChI=1S/C27H44O5/c1-16(2)6-5-7-17(3)19-8-9-20-21-12-22(30)26(31)13-18(29)10-11-25(26,15-28)27(21)23(32-27)14-24(19,20)4/h12,16-20,22-23,28-31H,5-11,13-15H2,1-4H3
InChIKeyOTKIUMWOGJSAJR-UHFFFAOYSA-N
XLogP3.58
TPSA93.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.64
LogP ≤ 53.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S,5R,6R,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,5,6,9-tetrol
CID 52931308
[(1R,2R,5S,7R,8S,11R,14R,15R,17S)-5,8-diacetyloxy-7-hydroxy-15-methyl-14-[(2R)-6-methylheptan-2-yl]-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-en-2-yl]methyl acetate
CID 44566203
(3S,5S,6R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 22212667
10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,5,6,9,11-hexol
CID 74052244
[(2R,3R,5R,6R,9R,10R,11R,13R,17R)-11-acetyloxy-2,3,5,6,9-pentahydroxy-13-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
CID 23425998
[(2R,3R,5R,6R,9R,10S,11R,13R,14R,17R)-2,3,5,6,9-pentahydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate
CID 162919936
(3S,5R,6R,9R,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,5,6,9-tetrol
CID 23428142
13-(hydroxymethyl)-10-methyl-17-(6-methylheptan-2-yl)-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,5,6,9,11-hexol
CID 163031706
(2R,3R,5R,6R,9R,10R,11R,13R,17R)-10-(hydroxymethyl)-13-methyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,5,6,9,11-hexol
CID 23426001
17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,5,6,9-tetrol
CID 14779501
[(3S,5R,6S,9S,10R,13R,14R,17R)-3,5-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] benzoate
CID 91703478
(3S,5R,6R,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,5,6,9-tetrol
CID 44566228

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-15-methyl-14-(6-methylheptan-2-yl)-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-ene-5,7,8-triol?
The IUPAC name of 2-(hydroxymethyl)-15-methyl-14-(6-methylheptan-2-yl)-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-ene-5,7,8-triol (CID 74034361) is 2-(hydroxymethyl)-15-methyl-14-(6-methylheptan-2-yl)-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-ene-5,7,8-triol.
What is the SMILES notation for 2-(hydroxymethyl)-15-methyl-14-(6-methylheptan-2-yl)-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-ene-5,7,8-triol?
The canonical SMILES for 2-(hydroxymethyl)-15-methyl-14-(6-methylheptan-2-yl)-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-ene-5,7,8-triol is CC(C)CCCC(C)C1CCC2C3=CC(O)C4(O)CC(O)CCC4(CO)C34OC4CC21C.
What is the InChIKey of 2-(hydroxymethyl)-15-methyl-14-(6-methylheptan-2-yl)-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-ene-5,7,8-triol?
The InChIKey is OTKIUMWOGJSAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O5/c1-16(2)6-5-7-17(3)19-8-9-20-21-12-22(30)26(31)13-18(29)10-11-25(26,15-28)27(21)23(32-27)14-24(19,20)4/h12,16-20,22-23,28-31H,5-11,13-15H2,1-4H3.
What are the key properties of 2-(hydroxymethyl)-15-methyl-14-(6-methylheptan-2-yl)-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-ene-5,7,8-triol?
2-(hydroxymethyl)-15-methyl-14-(6-methylheptan-2-yl)-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-ene-5,7,8-triol has a molecular weight of 448.64 g/mol, XLogP of 3.58, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-15-methyl-14-(6-methylheptan-2-yl)-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-ene-5,7,8-triol is sourced from PubChem (CID 74034361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).