(1S,2S,4S,5R,8R,9R,12R,13R,16S,21R)-4,9,12,17,17-pentamethyl-8-propan-2-ylhexacyclo[11.9.0.01,21.04,12.05,9.016,21]docosan-2-ol

C30H50O — CID 102145033

IUPAC(1S,2S,4S,5R,8R,9R,12R,13R,16S,21R)-4,9,12,17,17-pentamethyl-8-propan-2-ylhexacyclo[11.9.0.01,21.04,12.05,9.016,21]docosan-2-ol
SMILESCC(C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@]1(C)[C@H]3CC[C@H]4C(C)(C)CCC[C@@]45C[C@]35[C@@H](O)C[C@@]21C
InChIInChI=1S/C30H50O/c1-19(2)20-9-10-22-26(20,5)15-16-27(6)23-12-11-21-25(3,4)13-8-14-29(21)18-30(23,29)24(31)17-28(22,27)7/h19-24,31H,8-18H2,1-7H3/t20-,21+,22-,23-,24+,26-,27-,28+,29-,30-/m1/s1
InChIKeyODZQWXWUSDGAAV-FHRMBICZSA-N
MW426.73 g/mol
LogP7.86
Rot. Bonds1

About (1S,2S,4S,5R,8R,9R,12R,13R,16S,21R)-4,9,12,17,17-pentamethyl-8-propan-2-ylhexacyclo[11.9.0.01,21.04,12.05,9.016,21]docosan-2-ol

(1S,2S,4S,5R,8R,9R,12R,13R,16S,21R)-4,9,12,17,17-pentamethyl-8-propan-2-ylhexacyclo[11.9.0.01,21.04,12.05,9.016,21]docosan-2-ol (PubChem CID 102145033) has the molecular formula C30H50O and a molecular weight of 426.73 g/mol. Its IUPAC name is (1S,2S,4S,5R,8R,9R,12R,13R,16S,21R)-4,9,12,17,17-pentamethyl-8-propan-2-ylhexacyclo[11.9.0.01,21.04,12.05,9.016,21]docosan-2-ol.

Molecular Properties

Compound Name(1S,2S,4S,5R,8R,9R,12R,13R,16S,21R)-4,9,12,17,17-pentamethyl-8-propan-2-ylhexacyclo[11.9.0.01,21.04,12.05,9.016,21]docosan-2-ol
PubChem CID102145033
Molecular FormulaC30H50O
Molecular Weight426.73 g/mol
Exact Mass426.39
IUPAC Name(1S,2S,4S,5R,8R,9R,12R,13R,16S,21R)-4,9,12,17,17-pentamethyl-8-propan-2-ylhexacyclo[11.9.0.01,21.04,12.05,9.016,21]docosan-2-ol
SMILESCC(C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@]1(C)[C@H]3CC[C@H]4C(C)(C)CCC[C@@]45C[C@]35[C@@H](O)C[C@@]21C
InChIInChI=1S/C30H50O/c1-19(2)20-9-10-22-26(20,5)15-16-27(6)23-12-11-21-25(3,4)13-8-14-29(21)18-30(23,29)24(31)17-28(22,27)7/h19-24,31H,8-18H2,1-7H3/t20-,21+,22-,23-,24+,26-,27-,28+,29-,30-/m1/s1
InChIKeyODZQWXWUSDGAAV-FHRMBICZSA-N
XLogP7.86
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
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 (1S,2S,4S,5R,8R,9R,12R,13R,16S,21R)-4,9,12,17,17-pentamethyl-8-propan-2-ylhexacyclo[11.9.0.01,21.04,12.05,9.016,21]docosan-2-ol with MolForge

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Related Compounds

(3R,3aR,5aR,5bS,6R,7aR,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-6-ol
CID 162880653
(3R,3aR,5aR,5bR,7aS,9R,11aS,11bR,13aS)-3a,5a,7a,11b,13a-pentamethyl-8-methylidene-3-propan-2-yl-2,3,4,5,5b,6,7,9,10,11,11a,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-ol
CID 10320287
(3R,3aR,5aS,7aR,11aS,11bR,13aS,13bS)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,7,7a,9,10,11,11b,12,13,13b-tetradecahydrocyclopenta[a]chrysene
CID 162927285
(3R,3aR,5aR,5bR,7aS,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a,13b-heptamethyl-3-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-9-ol
CID 162930757
(3R,3aR,5aR,5bS,7aR,9S,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-9-ol
CID 162945646
(1S,3S,8S,11S,12S,15R,16R)-15-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-4-ol
CID 67893726
(3R,8S,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane
CID 123557991
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
3-[(4S,5S,8S,9R,10S,13R,14R,17R)-5,8,9,13-tetramethyl-3-oxo-17-propan-2-yl-1,2,4,6,7,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]propanoic acid
CID 163007975
7a-methyl-1-propan-2-yl-1,2,3,3a,4,5,6,7-octahydroindene;ethane
CID 171514163
4b,8,8,9a-tetramethyl-2-propan-2-yl-1,2,3,4,4a,5,6,7,8a,9-decahydrofluorene
CID 166035433
[(3aR,5aR,5bR,7aS,11aR,11bR,13aS,13bR)-3a,5a,7a,8,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,10,11,11a,12,13,13b-tetradecahydrocyclopenta[a]chrysen-11b-yl]methanol
CID 154790823

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,5R,8R,9R,12R,13R,16S,21R)-4,9,12,17,17-pentamethyl-8-propan-2-ylhexacyclo[11.9.0.01,21.04,12.05,9.016,21]docosan-2-ol?
The IUPAC name of (1S,2S,4S,5R,8R,9R,12R,13R,16S,21R)-4,9,12,17,17-pentamethyl-8-propan-2-ylhexacyclo[11.9.0.01,21.04,12.05,9.016,21]docosan-2-ol (CID 102145033) is (1S,2S,4S,5R,8R,9R,12R,13R,16S,21R)-4,9,12,17,17-pentamethyl-8-propan-2-ylhexacyclo[11.9.0.01,21.04,12.05,9.016,21]docosan-2-ol.
What is the SMILES notation for (1S,2S,4S,5R,8R,9R,12R,13R,16S,21R)-4,9,12,17,17-pentamethyl-8-propan-2-ylhexacyclo[11.9.0.01,21.04,12.05,9.016,21]docosan-2-ol?
The canonical SMILES for (1S,2S,4S,5R,8R,9R,12R,13R,16S,21R)-4,9,12,17,17-pentamethyl-8-propan-2-ylhexacyclo[11.9.0.01,21.04,12.05,9.016,21]docosan-2-ol is CC(C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@]1(C)[C@H]3CC[C@H]4C(C)(C)CCC[C@@]45C[C@]35[C@@H](O)C[C@@]21C.
What is the InChIKey of (1S,2S,4S,5R,8R,9R,12R,13R,16S,21R)-4,9,12,17,17-pentamethyl-8-propan-2-ylhexacyclo[11.9.0.01,21.04,12.05,9.016,21]docosan-2-ol?
The InChIKey is ODZQWXWUSDGAAV-FHRMBICZSA-N. The full InChI is InChI=1S/C30H50O/c1-19(2)20-9-10-22-26(20,5)15-16-27(6)23-12-11-21-25(3,4)13-8-14-29(21)18-30(23,29)24(31)17-28(22,27)7/h19-24,31H,8-18H2,1-7H3/t20-,21+,22-,23-,24+,26-,27-,28+,29-,30-/m1/s1.
What are the key properties of (1S,2S,4S,5R,8R,9R,12R,13R,16S,21R)-4,9,12,17,17-pentamethyl-8-propan-2-ylhexacyclo[11.9.0.01,21.04,12.05,9.016,21]docosan-2-ol?
(1S,2S,4S,5R,8R,9R,12R,13R,16S,21R)-4,9,12,17,17-pentamethyl-8-propan-2-ylhexacyclo[11.9.0.01,21.04,12.05,9.016,21]docosan-2-ol has a molecular weight of 426.73 g/mol, XLogP of 7.86, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,5R,8R,9R,12R,13R,16S,21R)-4,9,12,17,17-pentamethyl-8-propan-2-ylhexacyclo[11.9.0.01,21.04,12.05,9.016,21]docosan-2-ol is sourced from PubChem (CID 102145033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).