1,5,6,11,14,17,21-heptamethylhexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricosan-7-ol

C30H50O — CID 15628204

IUPAC1,5,6,11,14,17,21-heptamethylhexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricosan-7-ol
SMILESCC1C(O)CCC2C1(C)CCC1C2(C)CCC2(C)C3CC4(C)CC4CC3(C)CCC12C
InChIInChI=1S/C30H50O/c1-19-21(31)8-9-22-27(19,4)11-10-23-28(22,5)13-15-30(7)24-18-26(3)17-20(26)16-25(24,2)12-14-29(23,30)6/h19-24,31H,8-18H2,1-7H3
InChIKeyKHZMJHQDUNHIMW-UHFFFAOYSA-N
MW426.73 g/mol
LogP7.86
Rot. Bonds

About 1,5,6,11,14,17,21-heptamethylhexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricosan-7-ol

1,5,6,11,14,17,21-heptamethylhexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricosan-7-ol (PubChem CID 15628204) has the molecular formula C30H50O and a molecular weight of 426.73 g/mol. Its IUPAC name is 1,5,6,11,14,17,21-heptamethylhexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricosan-7-ol.

Molecular Properties

Compound Name1,5,6,11,14,17,21-heptamethylhexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricosan-7-ol
PubChem CID15628204
Molecular FormulaC30H50O
Molecular Weight426.73 g/mol
Exact Mass426.39
IUPAC Name1,5,6,11,14,17,21-heptamethylhexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricosan-7-ol
SMILESCC1C(O)CCC2C1(C)CCC1C2(C)CCC2(C)C3CC4(C)CC4CC3(C)CCC12C
InChIInChI=1S/C30H50O/c1-19-21(31)8-9-22-27(19,4)11-10-23-28(22,5)13-15-30(7)24-18-26(3)17-20(26)16-25(24,2)12-14-29(23,30)6/h19-24,31H,8-18H2,1-7H3
InChIKeyKHZMJHQDUNHIMW-UHFFFAOYSA-N
XLogP7.86
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.73
LogP ≤ 57.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 1,5,6,11,14,17,21-heptamethylhexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricosan-7-ol with MolForge

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Related Compounds

(3S,4R,4aS,6aR,6aS,6bR,8aR,12aR,14aS,14bS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-3-ol
CID 162967135
(3R,4R,4aS,6bR,8aR,12aR,14aS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicene-2,3-diol
CID 5320364
(4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-3-yl)methanol
CID 163025213
[(3R,4R,4aS,6aS,6aS,6bR,8aR,12aS,14aS,14bS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-3-yl] acetate
CID 162874109
(4aR,6aR,6aR,6bR,8aS,9R,10S,12aR,14aS,14bR)-10-hydroxy-2,2,4a,6a,8a,9,14a-heptamethyl-6-oxo-3,4,5,6b,7,8,9,10,11,12,12a,13,14,14b-tetradecahydro-1H-picene-6a-carbaldehyde
CID 163067318
(4S,4aS,6aR,6aR,6bR,8aS,12aR,14aR,14bS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one
CID 124784535
(4R,4aR,6aS,6aS,6bR,8aS,11R,12aR,14aS,14bR)-11-(hydroxymethyl)-4,4a,6a,6b,8a,11,14a-heptamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one
CID 162866868
(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-2-[[(3S,4R,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-3-yl]oxy]-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11657991
(2R,4R,4aS,6aS,6bR,8aS,11R,14aS)-2-hydroxy-11-(hydroxymethyl)-4,4a,6a,6b,8a,11,14a-heptamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one
CID 162870958
2-[(2R,4aR,6aS,6aR,8aS,9R,14aS)-2,4a,6a,6a,8a,9,14a-heptamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picen-2-yl]acetic acid
CID 162900685
(3S,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bR)-4,4,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-3-ol
CID 162949684
(1R,5R,8S,11R,14S,17R,20R,21R,23R,24R)-23-ethoxy-20-hydroxy-5,8,11,14,17,24-hexamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid
CID 10006778

Frequently Asked Questions

What is the IUPAC name of 1,5,6,11,14,17,21-heptamethylhexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricosan-7-ol?
The IUPAC name of 1,5,6,11,14,17,21-heptamethylhexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricosan-7-ol (CID 15628204) is 1,5,6,11,14,17,21-heptamethylhexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricosan-7-ol.
What is the SMILES notation for 1,5,6,11,14,17,21-heptamethylhexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricosan-7-ol?
The canonical SMILES for 1,5,6,11,14,17,21-heptamethylhexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricosan-7-ol is CC1C(O)CCC2C1(C)CCC1C2(C)CCC2(C)C3CC4(C)CC4CC3(C)CCC12C.
What is the InChIKey of 1,5,6,11,14,17,21-heptamethylhexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricosan-7-ol?
The InChIKey is KHZMJHQDUNHIMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50O/c1-19-21(31)8-9-22-27(19,4)11-10-23-28(22,5)13-15-30(7)24-18-26(3)17-20(26)16-25(24,2)12-14-29(23,30)6/h19-24,31H,8-18H2,1-7H3.
What are the key properties of 1,5,6,11,14,17,21-heptamethylhexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricosan-7-ol?
1,5,6,11,14,17,21-heptamethylhexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricosan-7-ol has a molecular weight of 426.73 g/mol, XLogP of 7.86, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,6,11,14,17,21-heptamethylhexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricosan-7-ol is sourced from PubChem (CID 15628204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).