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

C31H48O5 — CID 14019343

IUPAC5,16-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
SMILESCOC(C)(C)CCCC1(C)OC(=O)C23CC=C4C(=CCC5C4(C)CCC(O)C5(C)C)C2(C)CCC13O
InChIInChI=1S/C31H48O5/c1-25(2,35-8)14-9-15-29(7)31(34)19-18-28(6)21-10-11-22-26(3,4)23(32)13-16-27(22,5)20(21)12-17-30(28,31)24(33)36-29/h10,12,22-23,32,34H,9,11,13-19H2,1-8H3
InChIKeyJZKXUTCXBDGDPX-UHFFFAOYSA-N
MW500.72 g/mol
LogP5.88
Rot. Bonds5

About 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

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 (PubChem CID 14019343) has the molecular formula C31H48O5 and a molecular weight of 500.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5,16-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
PubChem CID14019343
Molecular FormulaC31H48O5
Molecular Weight500.72 g/mol
Exact Mass500.35
IUPAC Name5,16-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
SMILESCOC(C)(C)CCCC1(C)OC(=O)C23CC=C4C(=CCC5C4(C)CCC(O)C5(C)C)C2(C)CCC13O
InChIInChI=1S/C31H48O5/c1-25(2,35-8)14-9-15-29(7)31(34)19-18-28(6)21-10-11-22-26(3,4)23(32)13-16-27(22,5)20(21)12-17-30(28,31)24(33)36-29/h10,12,22-23,32,34H,9,11,13-19H2,1-8H3
InChIKeyJZKXUTCXBDGDPX-UHFFFAOYSA-N
XLogP5.88
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.72
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
2-[2-[(3R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-4-methyl-2H-furan-5-one
CID 53354297
(3S,10S,13R,14R,17R)-17-[(2S)-1-hydroxypropan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 15765014
methyl (2R)-2-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoate
CID 162914256
2-(3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-hydroxy-6-methyl-5-methylideneheptanoic acid
CID 85123395
(1S)-1-[(2R,4S,5R)-4-[(3S,5R,10S,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methoxyoxolan-2-yl]-2-methylpropane-1,2-diol
CID 162981933
(2R)-2-[(3S,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid
CID 56842629
(2R,3'S,4S,4'S,6R,8R,9S,10R,14S,17S)-2,4',8,10,14,18,18-heptamethylspiro[5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(21),12-diene-6,2'-oxolane]-3',4',17-triol
CID 72715005
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
6-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-3-ene-2,5-diol
CID 74397422
(2R)-2-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-16-oxo-1,2,3,5,6,12,15,17-octahydrocyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid
CID 15894363
(2R)-2-[(3S,5R,10S,13R,14R,16R,17R)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methyl-4-methylidenehexanoic acid
CID 10528367

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(C)(C)CCCC1(C)OC(=O)C23CC=C4C(=CCC5C4(C)CCC(O)C5(C)C)C2(C)CCC13O.
What is the InChIKey of 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?
The InChIKey is JZKXUTCXBDGDPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48O5/c1-25(2,35-8)14-9-15-29(7)31(34)19-18-28(6)21-10-11-22-26(3,4)23(32)13-16-27(22,5)20(21)12-17-30(28,31)24(33)36-29/h10,12,22-23,32,34H,9,11,13-19H2,1-8H3.
What are the key properties of 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?
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 has a molecular weight of 500.72 g/mol, XLogP of 5.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 14019343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).