8-hydroxy-19-methoxy-1,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-en-5-one

C31H50O3 — CID 162924614

IUPAC8-hydroxy-19-methoxy-1,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-en-5-one
SMILESCOC1CCC2(C)C3CCC4C(=CC(=O)C5C(C)(C)C(O)CCC45C)CC3(C)CCC2C1(C)C
InChIInChI=1S/C31H50O3/c1-27(2)22-11-14-29(5)18-19-17-21(32)26-28(3,4)24(33)12-15-30(26,6)20(19)9-10-23(29)31(22,7)16-13-25(27)34-8/h17,20,22-26,33H,9-16,18H2,1-8H3
InChIKeyUGGBNJIWBHUVTN-UHFFFAOYSA-N
MW470.74 g/mol
LogP6.97
Rot. Bonds1

About 8-hydroxy-19-methoxy-1,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-en-5-one

8-hydroxy-19-methoxy-1,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-en-5-one (PubChem CID 162924614) has the molecular formula C31H50O3 and a molecular weight of 470.74 g/mol. Its IUPAC name is 8-hydroxy-19-methoxy-1,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-en-5-one.

Molecular Properties

Compound Name8-hydroxy-19-methoxy-1,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-en-5-one
PubChem CID162924614
Molecular FormulaC31H50O3
Molecular Weight470.74 g/mol
Exact Mass470.38
IUPAC Name8-hydroxy-19-methoxy-1,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-en-5-one
SMILESCOC1CCC2(C)C3CCC4C(=CC(=O)C5C(C)(C)C(O)CCC45C)CC3(C)CCC2C1(C)C
InChIInChI=1S/C31H50O3/c1-27(2)22-11-14-29(5)18-19-17-21(32)26-28(3,4)24(33)12-15-30(26,6)20(19)9-10-23(29)31(22,7)16-13-25(27)34-8/h17,20,22-26,33H,9-16,18H2,1-8H3
InChIKeyUGGBNJIWBHUVTN-UHFFFAOYSA-N
XLogP6.97
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.74
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 8-hydroxy-19-methoxy-1,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-en-5-one with MolForge

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Related Compounds

(1S,6R,12S,16R,19S)-8,19-dihydroxy-1,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-en-5-one
CID 5320337
[(3S,6R,8S,11R,12S,15S,16R,19R,21R)-19-hydroxy-3,7,7,11,16,20,20-heptamethyl-22-oxo-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-enyl] acetate
CID 162895943
(3S,6S,7R,8R,11R,12S,15S,16R,19R,21R)-8,19-dihydroxy-3,7,11,16,20,20-hexamethyl-22-oxopentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-7-carbaldehyde
CID 162844490
8,19-dihydroxy-7,20-bis(hydroxymethyl)-1,7,11,16,20-pentamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-en-5-one
CID 75079488
(1S,6R,7S,8S,11R,12S,15R,16R,19S,21S)-7-(hydroxymethyl)-19-methoxy-1,7,11,16,20,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-en-8-ol
CID 162942351
methyl (3S,6S,7R,8S,11R,12S,15S,16R,19R,20S,21R)-8,19-dihydroxy-20-(hydroxymethyl)-3,7,11,16,20-pentamethyl-22-oxopentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-7-carboxylate
CID 163006889
8,9,19-trihydroxy-7,20-bis(hydroxymethyl)-1,7,11,16,20-pentamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-en-5-one
CID 162922542
(1S,6R,8S,11R,12S,15S,16R,19S,21R)-8,19-dihydroxy-1,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-2-en-5-one
CID 101297705
(3aR,5aS,7S,9aR,9bR)-7-methoxy-3a,6,6,9a-tetramethyl-3,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-2-one
CID 101238924
3-[(19-hydroxy-3,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-enyl)oxy]-3-oxopropanoic acid
CID 85418700
19-methoxy-1,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3(12)-en-8-ol
CID 550210
(1S,6R,8R,11S,15S,16R,19R,21R)-19-methoxy-1,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3(12)-en-8-ol
CID 102118065

Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-19-methoxy-1,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-en-5-one?
The IUPAC name of 8-hydroxy-19-methoxy-1,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-en-5-one (CID 162924614) is 8-hydroxy-19-methoxy-1,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-en-5-one.
What is the SMILES notation for 8-hydroxy-19-methoxy-1,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-en-5-one?
The canonical SMILES for 8-hydroxy-19-methoxy-1,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-en-5-one is COC1CCC2(C)C3CCC4C(=CC(=O)C5C(C)(C)C(O)CCC45C)CC3(C)CCC2C1(C)C.
What is the InChIKey of 8-hydroxy-19-methoxy-1,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-en-5-one?
The InChIKey is UGGBNJIWBHUVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50O3/c1-27(2)22-11-14-29(5)18-19-17-21(32)26-28(3,4)24(33)12-15-30(26,6)20(19)9-10-23(29)31(22,7)16-13-25(27)34-8/h17,20,22-26,33H,9-16,18H2,1-8H3.
What are the key properties of 8-hydroxy-19-methoxy-1,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-en-5-one?
8-hydroxy-19-methoxy-1,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-en-5-one has a molecular weight of 470.74 g/mol, XLogP of 6.97, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-19-methoxy-1,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-en-5-one is sourced from PubChem (CID 162924614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).