(1S,3R,6S,8R,11S,12S,15S,16R)-7,7,16-trimethyl-15-[(2R)-6-methylheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol

C29H50O — CID 10525890

IUPAC(1S,3R,6S,8R,11S,12S,15S,16R)-7,7,16-trimethyl-15-[(2R)-6-methylheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
SMILESCC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C
InChIInChI=1S/C29H50O/c1-19(2)8-7-9-20(3)21-10-11-22-23-12-13-24-26(4,5)25(30)14-15-29(24)18-28(23,29)17-16-27(21,22)6/h19-25,30H,7-18H2,1-6H3/t20-,21+,22+,23+,24+,25+,27-,28+,29-/m1/s1
InChIKeyWVXUKHSUCNCHNA-HEZGBXCRSA-N
MW414.72 g/mol
LogP7.86
Rot. Bonds5

About (1S,3R,6S,8R,11S,12S,15S,16R)-7,7,16-trimethyl-15-[(2R)-6-methylheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol

(1S,3R,6S,8R,11S,12S,15S,16R)-7,7,16-trimethyl-15-[(2R)-6-methylheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol (PubChem CID 10525890) has the molecular formula C29H50O and a molecular weight of 414.72 g/mol. Its IUPAC name is (1S,3R,6S,8R,11S,12S,15S,16R)-7,7,16-trimethyl-15-[(2R)-6-methylheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol.

Molecular Properties

Compound Name(1S,3R,6S,8R,11S,12S,15S,16R)-7,7,16-trimethyl-15-[(2R)-6-methylheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
PubChem CID10525890
Molecular FormulaC29H50O
Molecular Weight414.72 g/mol
Exact Mass414.39
IUPAC Name(1S,3R,6S,8R,11S,12S,15S,16R)-7,7,16-trimethyl-15-[(2R)-6-methylheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
SMILESCC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C
InChIInChI=1S/C29H50O/c1-19(2)8-7-9-20(3)21-10-11-22-23-12-13-24-26(4,5)25(30)14-15-29(24)18-28(23,29)17-16-27(21,22)6/h19-25,30H,7-18H2,1-6H3/t20-,21+,22+,23+,24+,25+,27-,28+,29-/m1/s1
InChIKeyWVXUKHSUCNCHNA-HEZGBXCRSA-N
XLogP7.86
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.72
LogP ≤ 57.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (1S,3R,6S,8R,11S,12S,15S,16R)-7,7,16-trimethyl-15-[(2R)-6-methylheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol with MolForge

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Related Compounds

[(8R)-7,7,16-trimethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 6427334
(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(3S)-7-methyloct-1-en-3-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 148919400
(1S,3R,6S,11S,16R)-7,12,16-trimethyl-15-(6-methylheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 5320201
(1S,2R,5R,7R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]pentacyclo[8.7.0.01,3.02,7.011,15]heptadecan-5-ol
CID 165416361
[(1'S,3'aR,4'S,7'aS)-7'a-methyl-1'-[(2S)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-4'-yl]methanol
CID 10936688
15-(6-hydroperoxy-6-methylheptan-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 162817213
(1S,3R,6S,8R,9S,11R,12S,15R,16R)-12,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9-diol
CID 162866036
6-[(1S,3R,8R,11S,12S,15S,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptane-2,3-diol
CID 129316803
(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 162952519
(8S,9R,10S,13R,14S,17R)-9-chloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 57319926
(1S,3R,6R,8R,11S,12S,15R,16R)-15-[(2R,5R)-5,6-dimethylhept-6-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 163050073
(1S,3R,6S,8S,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2S)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 12760137

Frequently Asked Questions

What is the IUPAC name of (1S,3R,6S,8R,11S,12S,15S,16R)-7,7,16-trimethyl-15-[(2R)-6-methylheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol?
The IUPAC name of (1S,3R,6S,8R,11S,12S,15S,16R)-7,7,16-trimethyl-15-[(2R)-6-methylheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol (CID 10525890) is (1S,3R,6S,8R,11S,12S,15S,16R)-7,7,16-trimethyl-15-[(2R)-6-methylheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol.
What is the SMILES notation for (1S,3R,6S,8R,11S,12S,15S,16R)-7,7,16-trimethyl-15-[(2R)-6-methylheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol?
The canonical SMILES for (1S,3R,6S,8R,11S,12S,15S,16R)-7,7,16-trimethyl-15-[(2R)-6-methylheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol is CC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C.
What is the InChIKey of (1S,3R,6S,8R,11S,12S,15S,16R)-7,7,16-trimethyl-15-[(2R)-6-methylheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol?
The InChIKey is WVXUKHSUCNCHNA-HEZGBXCRSA-N. The full InChI is InChI=1S/C29H50O/c1-19(2)8-7-9-20(3)21-10-11-22-23-12-13-24-26(4,5)25(30)14-15-29(24)18-28(23,29)17-16-27(21,22)6/h19-25,30H,7-18H2,1-6H3/t20-,21+,22+,23+,24+,25+,27-,28+,29-/m1/s1.
What are the key properties of (1S,3R,6S,8R,11S,12S,15S,16R)-7,7,16-trimethyl-15-[(2R)-6-methylheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol?
(1S,3R,6S,8R,11S,12S,15S,16R)-7,7,16-trimethyl-15-[(2R)-6-methylheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol has a molecular weight of 414.72 g/mol, XLogP of 7.86, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,6S,8R,11S,12S,15S,16R)-7,7,16-trimethyl-15-[(2R)-6-methylheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol is sourced from PubChem (CID 10525890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).