1,6,6,10,16,17,21-heptamethyl-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricosane-7,22-diol

C29H48O3 — CID 163094607

IUPAC1,6,6,10,16,17,21-heptamethyl-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricosane-7,22-diol
SMILESCC1C2C3CCC4C(CCC5C(C)(C)C(O)CCC45C)C3(C)CC(O)C2(C)CC2OC21C
InChIInChI=1S/C29H48O3/c1-16-24-19-9-8-17-18(10-11-20-25(2,3)21(30)12-13-26(17,20)4)27(19,5)14-22(31)28(24,6)15-23-29(16,7)32-23/h16-24,30-31H,8-15H2,1-7H3
InChIKeyMGMHZMXSQXUWHL-UHFFFAOYSA-N
MW444.70 g/mol
LogP5.82
Rot. Bonds

About 1,6,6,10,16,17,21-heptamethyl-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricosane-7,22-diol

1,6,6,10,16,17,21-heptamethyl-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricosane-7,22-diol (PubChem CID 163094607) has the molecular formula C29H48O3 and a molecular weight of 444.70 g/mol. Its IUPAC name is 1,6,6,10,16,17,21-heptamethyl-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricosane-7,22-diol.

Molecular Properties

Compound Name1,6,6,10,16,17,21-heptamethyl-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricosane-7,22-diol
PubChem CID163094607
Molecular FormulaC29H48O3
Molecular Weight444.70 g/mol
Exact Mass444.36
IUPAC Name1,6,6,10,16,17,21-heptamethyl-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricosane-7,22-diol
SMILESCC1C2C3CCC4C(CCC5C(C)(C)C(O)CCC45C)C3(C)CC(O)C2(C)CC2OC21C
InChIInChI=1S/C29H48O3/c1-16-24-19-9-8-17-18(10-11-20-25(2,3)21(30)12-13-26(17,20)4)27(19,5)14-22(31)28(24,6)15-23-29(16,7)32-23/h16-24,30-31H,8-15H2,1-7H3
InChIKeyMGMHZMXSQXUWHL-UHFFFAOYSA-N
XLogP5.82
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.70
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,6,6,10,16,17,21-heptamethyl-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricosane-7,22-diol with MolForge

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Related Compounds

(1R,2R,5R,7S,10R,11R,14R,15S,16S,17R,19R,21S,22S)-1,2,6,6,10,16,17,21-octamethyl-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricosane-7,22-diol
CID 101121171
(1R,2R,7S,10R,17S,19R,20R,21R)-1,2,6,6,10,16,17,21-octamethyl-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricosane-7,20-diol
CID 51010415
(3S,4aR,6aR,6aR,6bR,8S,8aS,11S,12R,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydro-1H-picene-3,8-diol
CID 22294660
(1R,2R,5R,7S,10R,11R,14R,15S,16S,17S,18R,20R,21R)-1,2,6,6,10,16,17,21-octamethyl-19-oxahexacyclo[12.9.0.02,11.05,10.015,21.018,20]tricosane-7,17-diol
CID 162843500
(1R,3aS,4S,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-4,9-diol
CID 91491642
9-hydroxy-5a,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5b,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
CID 123193606
22-methoxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.01,18.04,17.05,14.08,13]tetracosan-10-ol
CID 73236882
(5aR)-3a,5a,8,8,11a-pentamethyl-2,3,4,5,5b,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-ol;formic acid;prop-1-ene
CID 144908713
2-[(1R,3aS,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-4,9-dihydroxy-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]prop-2-enal
CID 90644262
(3S,5R,8R,9S,10R,13R,14S,17R)-17-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]butan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162930597
(3S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-ol
CID 101277263
(3R,3aS,5aR,5bR,7aS,9R,11aR,11bR,13aR,13bS)-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-ol
CID 163049113

Frequently Asked Questions

What is the IUPAC name of 1,6,6,10,16,17,21-heptamethyl-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricosane-7,22-diol?
The IUPAC name of 1,6,6,10,16,17,21-heptamethyl-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricosane-7,22-diol (CID 163094607) is 1,6,6,10,16,17,21-heptamethyl-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricosane-7,22-diol.
What is the SMILES notation for 1,6,6,10,16,17,21-heptamethyl-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricosane-7,22-diol?
The canonical SMILES for 1,6,6,10,16,17,21-heptamethyl-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricosane-7,22-diol is CC1C2C3CCC4C(CCC5C(C)(C)C(O)CCC45C)C3(C)CC(O)C2(C)CC2OC21C.
What is the InChIKey of 1,6,6,10,16,17,21-heptamethyl-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricosane-7,22-diol?
The InChIKey is MGMHZMXSQXUWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48O3/c1-16-24-19-9-8-17-18(10-11-20-25(2,3)21(30)12-13-26(17,20)4)27(19,5)14-22(31)28(24,6)15-23-29(16,7)32-23/h16-24,30-31H,8-15H2,1-7H3.
What are the key properties of 1,6,6,10,16,17,21-heptamethyl-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricosane-7,22-diol?
1,6,6,10,16,17,21-heptamethyl-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricosane-7,22-diol has a molecular weight of 444.70 g/mol, XLogP of 5.82, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6,6,10,16,17,21-heptamethyl-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricosane-7,22-diol is sourced from PubChem (CID 163094607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).