16-hydroxy-6-(4-hydroxy-4-methylpentyl)-2,6,13,19,19-pentamethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(20),11-dien-8-one

C30H46O4 — CID 162890997

IUPAC16-hydroxy-6-(4-hydroxy-4-methylpentyl)-2,6,13,19,19-pentamethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(20),11-dien-8-one
SMILESCC(C)(O)CCCC1(C)OC(=O)C23CC=C4C(=CC(C)(C)C5CC(O)CCC45C)C2(C)CCC13
InChIInChI=1S/C30H46O4/c1-25(2)18-21-20(27(5)14-9-19(31)17-23(25)27)10-16-30-22(11-15-28(21,30)6)29(7,34-24(30)32)13-8-12-26(3,4)33/h10,18-19,22-23,31,33H,8-9,11-17H2,1-7H3
InChIKeyVDTQNMREIIRFPR-UHFFFAOYSA-N
MW470.69 g/mol
LogP6.11
Rot. Bonds4

About 16-hydroxy-6-(4-hydroxy-4-methylpentyl)-2,6,13,19,19-pentamethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(20),11-dien-8-one

16-hydroxy-6-(4-hydroxy-4-methylpentyl)-2,6,13,19,19-pentamethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(20),11-dien-8-one (PubChem CID 162890997) has the molecular formula C30H46O4 and a molecular weight of 470.69 g/mol. Its IUPAC name is 16-hydroxy-6-(4-hydroxy-4-methylpentyl)-2,6,13,19,19-pentamethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(20),11-dien-8-one.

Molecular Properties

Compound Name16-hydroxy-6-(4-hydroxy-4-methylpentyl)-2,6,13,19,19-pentamethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(20),11-dien-8-one
PubChem CID162890997
Molecular FormulaC30H46O4
Molecular Weight470.69 g/mol
Exact Mass470.34
IUPAC Name16-hydroxy-6-(4-hydroxy-4-methylpentyl)-2,6,13,19,19-pentamethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(20),11-dien-8-one
SMILESCC(C)(O)CCCC1(C)OC(=O)C23CC=C4C(=CC(C)(C)C5CC(O)CCC45C)C2(C)CCC13
InChIInChI=1S/C30H46O4/c1-25(2)18-21-20(27(5)14-9-19(31)17-23(25)27)10-16-30-22(11-15-28(21,30)6)29(7,34-24(30)32)13-8-12-26(3,4)33/h10,18-19,22-23,31,33H,8-9,11-17H2,1-7H3
InChIKeyVDTQNMREIIRFPR-UHFFFAOYSA-N
XLogP6.11
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.69
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 16-hydroxy-6-(4-hydroxy-4-methylpentyl)-2,6,13,19,19-pentamethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(20),11-dien-8-one with MolForge

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Related Compounds

(2S,5S,6R,9R,13S,16S,18R)-16-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(20),11-dien-8-one
CID 162954387
3-hydroxy-17-(6-hydroxy-6-methylheptan-2-yl)-4,10,13,14-tetramethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid
CID 74941923
5,16-dihydroxy-6-(4-methoxy-4-methylpentyl)-2,6,13,17,17-pentamethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(20),11-dien-8-one
CID 14019343
(3R)-5-[(2E)-2-[(7aS)-1-[1-(4-hydroxy-4-methylpentyl)cyclopropyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 58754547
(3S,5R,9R,10R,13R,14R,17S)-17-[(2S)-2,6-dihydroxy-6-methylheptan-2-yl]-3,14-dihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 162997103
(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
CID 154226841
(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R,5S,6S)-5,6,7-trihydroxy-6-methylheptan-2-yl]-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 56834282
(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R,5R,6R)-5,6,7-trihydroxy-6-methylheptan-2-yl]-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 56834378
(10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R,5R,6S)-5,6,7-trihydroxy-6-methylheptan-2-yl]-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 66835612
(1R,2R,4S,8R,10R,17S,18R)-17-[(4R,5R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-12,14-dien-11-one
CID 15922524
7-hydroxy-10,17-dimethyl-16,21-dioxahexacyclo[15.3.1.01,14.02,11.05,10.014,18]henicos-4-en-15-one
CID 15558373
1-(6-hydroxy-6-methylheptan-2-ylidene)-7a-methyl-4,5,6,7-tetrahydro-2H-inden-4-ol
CID 90870442

Frequently Asked Questions

What is the IUPAC name of 16-hydroxy-6-(4-hydroxy-4-methylpentyl)-2,6,13,19,19-pentamethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(20),11-dien-8-one?
The IUPAC name of 16-hydroxy-6-(4-hydroxy-4-methylpentyl)-2,6,13,19,19-pentamethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(20),11-dien-8-one (CID 162890997) is 16-hydroxy-6-(4-hydroxy-4-methylpentyl)-2,6,13,19,19-pentamethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(20),11-dien-8-one.
What is the SMILES notation for 16-hydroxy-6-(4-hydroxy-4-methylpentyl)-2,6,13,19,19-pentamethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(20),11-dien-8-one?
The canonical SMILES for 16-hydroxy-6-(4-hydroxy-4-methylpentyl)-2,6,13,19,19-pentamethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(20),11-dien-8-one is CC(C)(O)CCCC1(C)OC(=O)C23CC=C4C(=CC(C)(C)C5CC(O)CCC45C)C2(C)CCC13.
What is the InChIKey of 16-hydroxy-6-(4-hydroxy-4-methylpentyl)-2,6,13,19,19-pentamethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(20),11-dien-8-one?
The InChIKey is VDTQNMREIIRFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46O4/c1-25(2)18-21-20(27(5)14-9-19(31)17-23(25)27)10-16-30-22(11-15-28(21,30)6)29(7,34-24(30)32)13-8-12-26(3,4)33/h10,18-19,22-23,31,33H,8-9,11-17H2,1-7H3.
What are the key properties of 16-hydroxy-6-(4-hydroxy-4-methylpentyl)-2,6,13,19,19-pentamethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(20),11-dien-8-one?
16-hydroxy-6-(4-hydroxy-4-methylpentyl)-2,6,13,19,19-pentamethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(20),11-dien-8-one has a molecular weight of 470.69 g/mol, XLogP of 6.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-hydroxy-6-(4-hydroxy-4-methylpentyl)-2,6,13,19,19-pentamethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(20),11-dien-8-one is sourced from PubChem (CID 162890997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).