(1S,3R,6S,8S,11S,12S,15R,16R)-15-[(2R)-but-3-en-2-yl]-6,7,7,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane

C27H44 — CID 159332098

IUPAC(1S,3R,6S,8S,11S,12S,15R,16R)-15-[(2R)-but-3-en-2-yl]-6,7,7,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane
SMILESC=C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](C)CC[C@@]45C[C@@]35CC[C@]12C
InChIInChI=1S/C27H44/c1-8-18(2)20-12-13-25(7)22-10-9-21-23(4,5)19(3)11-14-26(21)17-27(22,26)16-15-24(20,25)6/h8,18-22H,1,9-17H2,2-7H3/t18-,19+,20-,21+,22+,24-,25+,26-,27+/m1/s1
InChIKeyLFBVVTLWXKZTJS-RIKOBZBDSA-N
MW368.65 g/mol
LogP7.88
Rot. Bonds2

About (1S,3R,6S,8S,11S,12S,15R,16R)-15-[(2R)-but-3-en-2-yl]-6,7,7,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane

(1S,3R,6S,8S,11S,12S,15R,16R)-15-[(2R)-but-3-en-2-yl]-6,7,7,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane (PubChem CID 159332098) has the molecular formula C27H44 and a molecular weight of 368.65 g/mol. Its IUPAC name is (1S,3R,6S,8S,11S,12S,15R,16R)-15-[(2R)-but-3-en-2-yl]-6,7,7,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane.

Molecular Properties

Compound Name(1S,3R,6S,8S,11S,12S,15R,16R)-15-[(2R)-but-3-en-2-yl]-6,7,7,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane
PubChem CID159332098
Molecular FormulaC27H44
Molecular Weight368.65 g/mol
Exact Mass368.34
IUPAC Name(1S,3R,6S,8S,11S,12S,15R,16R)-15-[(2R)-but-3-en-2-yl]-6,7,7,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane
SMILESC=C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](C)CC[C@@]45C[C@@]35CC[C@]12C
InChIInChI=1S/C27H44/c1-8-18(2)20-12-13-25(7)22-10-9-21-23(4,5)19(3)11-14-26(21)17-27(22,26)16-15-24(20,25)6/h8,18-22H,1,9-17H2,2-7H3/t18-,19+,20-,21+,22+,24-,25+,26-,27+/m1/s1
InChIKeyLFBVVTLWXKZTJS-RIKOBZBDSA-N
XLogP7.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.65
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,3R,6S,8S,11S,12S,15R,16R)-15-[(2R)-but-3-en-2-yl]-6,7,7,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane with MolForge

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Related Compounds

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CID 89137214
(6R)-2-methyl-6-[(1S,6S,8S,11S,12S,15R,16R)-6,7,7,12,16-pentamethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]heptan-3-one
CID 70958500
(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,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R,3E)-6-methylhepta-3,5-dien-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 10550282
(1S,3R,6S,8R,11S,15S,16R)-N,7,7,12,16-pentamethyl-15-[(1S)-1-(methylamino)ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-amine
CID 46705406
(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
(1R,3S,6R,8S,11R,12S,15S,16R)-N,N,7,7,12,16-hexamethyl-15-[(1R)-1-(methylamino)ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-amine
CID 162914529
(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
7,7,12,16-tetramethyl-15-(6-methylhepta-4,6-dien-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 85226353
(1S,3S,6S,12S,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 59297121
2-[3-(6,7,7,12,16-pentamethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)propyl]-2-propan-2-yloxirane
CID 145498765

Frequently Asked Questions

What is the IUPAC name of (1S,3R,6S,8S,11S,12S,15R,16R)-15-[(2R)-but-3-en-2-yl]-6,7,7,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane?
The IUPAC name of (1S,3R,6S,8S,11S,12S,15R,16R)-15-[(2R)-but-3-en-2-yl]-6,7,7,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane (CID 159332098) is (1S,3R,6S,8S,11S,12S,15R,16R)-15-[(2R)-but-3-en-2-yl]-6,7,7,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane.
What is the SMILES notation for (1S,3R,6S,8S,11S,12S,15R,16R)-15-[(2R)-but-3-en-2-yl]-6,7,7,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane?
The canonical SMILES for (1S,3R,6S,8S,11S,12S,15R,16R)-15-[(2R)-but-3-en-2-yl]-6,7,7,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane is C=C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](C)CC[C@@]45C[C@@]35CC[C@]12C.
What is the InChIKey of (1S,3R,6S,8S,11S,12S,15R,16R)-15-[(2R)-but-3-en-2-yl]-6,7,7,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane?
The InChIKey is LFBVVTLWXKZTJS-RIKOBZBDSA-N. The full InChI is InChI=1S/C27H44/c1-8-18(2)20-12-13-25(7)22-10-9-21-23(4,5)19(3)11-14-26(21)17-27(22,26)16-15-24(20,25)6/h8,18-22H,1,9-17H2,2-7H3/t18-,19+,20-,21+,22+,24-,25+,26-,27+/m1/s1.
What are the key properties of (1S,3R,6S,8S,11S,12S,15R,16R)-15-[(2R)-but-3-en-2-yl]-6,7,7,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane?
(1S,3R,6S,8S,11S,12S,15R,16R)-15-[(2R)-but-3-en-2-yl]-6,7,7,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane has a molecular weight of 368.65 g/mol, XLogP of 7.88, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,6S,8S,11S,12S,15R,16R)-15-[(2R)-but-3-en-2-yl]-6,7,7,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane is sourced from PubChem (CID 159332098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).