10-hydroxy-6,9,9,14,15,19,19-heptamethyl-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracosan-22-one

C30H48O3 — CID 162953271

IUPAC10-hydroxy-6,9,9,14,15,19,19-heptamethyl-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracosan-22-one
SMILESCC1(C)CCC2(C)C(CCC3(C)C2CCC2C45CCC(OC4=O)C(C)(C)C5CCC23C)C1O
InChIInChI=1S/C30H48O3/c1-25(2)16-17-27(5)18(23(25)31)10-13-28(6)20(27)8-9-21-29(28,7)14-11-19-26(3,4)22-12-15-30(19,21)24(32)33-22/h18-23,31H,8-17H2,1-7H3
InChIKeyPVANKMHCCCUCAQ-UHFFFAOYSA-N
MW456.71 g/mol
LogP6.76
Rot. Bonds

About 10-hydroxy-6,9,9,14,15,19,19-heptamethyl-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracosan-22-one

10-hydroxy-6,9,9,14,15,19,19-heptamethyl-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracosan-22-one (PubChem CID 162953271) has the molecular formula C30H48O3 and a molecular weight of 456.71 g/mol. Its IUPAC name is 10-hydroxy-6,9,9,14,15,19,19-heptamethyl-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracosan-22-one.

Molecular Properties

Compound Name10-hydroxy-6,9,9,14,15,19,19-heptamethyl-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracosan-22-one
PubChem CID162953271
Molecular FormulaC30H48O3
Molecular Weight456.71 g/mol
Exact Mass456.36
IUPAC Name10-hydroxy-6,9,9,14,15,19,19-heptamethyl-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracosan-22-one
SMILESCC1(C)CCC2(C)C(CCC3(C)C2CCC2C45CCC(OC4=O)C(C)(C)C5CCC23C)C1O
InChIInChI=1S/C30H48O3/c1-25(2)16-17-27(5)18(23(25)31)10-13-28(6)20(27)8-9-21-29(28,7)14-11-19-26(3,4)22-12-15-30(19,21)24(32)33-22/h18-23,31H,8-17H2,1-7H3
InChIKeyPVANKMHCCCUCAQ-UHFFFAOYSA-N
XLogP6.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.71
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4aR,6aS,6aS,6bS,8aR,9R,12aS,14aS,14bR)-4,4,6a,6b,10,10,12a,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,8a,9,11,12,13,14,14a-hexadecahydropicene-3,9-diol
CID 162857361
10-hydroxy-4,5,9,9,13,20,20-heptamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosan-23-one
CID 163018929
3-[(1S,2S,4aS,4bS,6aR,7R,10aS,10bR,12aR)-7-hydroxy-1,4a,4b,8,8,10a-hexamethyl-2-prop-1-en-2-yl-3,4,5,6,6a,7,9,10,10b,11,12,12a-dodecahydro-2H-chrysen-1-yl]propanal
CID 162887037
14-hydroxy-5,10,13,18,18-pentamethyl-9-propan-2-yl-23-oxahexacyclo[13.6.2.01,17.02,14.05,13.06,10]tricosan-22-one
CID 78200701
(4aR,6aS,6aS,6bS,8aS,9R,12aS,14aS,14bR)-4,4,6a,6b,10,10,12a,14b-octamethyl-9-trimethylsilyloxy-2,4a,5,6,6a,7,8,8a,9,11,12,13,14,14a-tetradecahydro-1H-picen-3-one
CID 22296929
(1R,2S,4R,5R,8R,10S,13R,14R,17R,18S,19S,20S)-2,10-dihydroxy-19-(2-hydroxypropan-2-yl)-4,5,9,9,13-pentamethyl-21-oxahexacyclo[18.2.1.01,18.04,17.05,14.08,13]tricosan-22-one
CID 162958297
methyl (1S,2S,5R,7R,9R,10S,13R,15R)-7-hydroxy-4,5,7,10,14,14-hexamethyl-6,8,17-trioxo-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadec-3-ene-9-carboxylate
CID 46834284
methyl (1R,2S,5S,9R,10R,13R,15S)-6-hydroxy-4,5,7,10,14,14-hexamethyl-8,17-dioxo-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadeca-3,6-diene-9-carboxylate
CID 99567936
(4R,5R,13S)-10-ethenyl-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-23-one
CID 59883755
(1S,2R,3S,6R,7S,10R,11S,14R,15R,18R,20S)-2,7,14,15,19,19-hexamethyl-10-prop-1-en-2-yl-21,23-dioxahexacyclo[18.2.1.02,18.03,15.06,14.07,11]tricosan-22-one
CID 5458796
10-hydroxy-4-(hydroxymethyl)-5,9,9,13,20,20-hexamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-23-one
CID 162936437
(2R,5S,6R,9S,14R,15S,19R,21S)-11-hydroxy-2,5,6,10,10,14,21-heptamethyl-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-22-one
CID 129317113

Frequently Asked Questions

What is the IUPAC name of 10-hydroxy-6,9,9,14,15,19,19-heptamethyl-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracosan-22-one?
The IUPAC name of 10-hydroxy-6,9,9,14,15,19,19-heptamethyl-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracosan-22-one (CID 162953271) is 10-hydroxy-6,9,9,14,15,19,19-heptamethyl-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracosan-22-one.
What is the SMILES notation for 10-hydroxy-6,9,9,14,15,19,19-heptamethyl-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracosan-22-one?
The canonical SMILES for 10-hydroxy-6,9,9,14,15,19,19-heptamethyl-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracosan-22-one is CC1(C)CCC2(C)C(CCC3(C)C2CCC2C45CCC(OC4=O)C(C)(C)C5CCC23C)C1O.
What is the InChIKey of 10-hydroxy-6,9,9,14,15,19,19-heptamethyl-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracosan-22-one?
The InChIKey is PVANKMHCCCUCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48O3/c1-25(2)16-17-27(5)18(23(25)31)10-13-28(6)20(27)8-9-21-29(28,7)14-11-19-26(3,4)22-12-15-30(19,21)24(32)33-22/h18-23,31H,8-17H2,1-7H3.
What are the key properties of 10-hydroxy-6,9,9,14,15,19,19-heptamethyl-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracosan-22-one?
10-hydroxy-6,9,9,14,15,19,19-heptamethyl-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracosan-22-one has a molecular weight of 456.71 g/mol, XLogP of 6.76, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-hydroxy-6,9,9,14,15,19,19-heptamethyl-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracosan-22-one is sourced from PubChem (CID 162953271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).