(9S,18S,27S)-9,18,27-trimethylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene

C30H24 — CID 101264087

IUPAC(9S,18S,27S)-9,18,27-trimethylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
SMILESC[C@H]1c2ccccc2-c2c1c1c(c3c2[C@@H](C)c2ccccc2-3)[C@@H](C)c2ccccc2-1
InChIInChI=1S/C30H24/c1-16-19-10-4-7-13-22(19)28-25(16)29-23-14-8-5-11-20(23)17(2)27(29)30-24-15-9-6-12-21(24)18(3)26(28)30/h4-18H,1-3H3/t16-,17-,18-/m0/s1
InChIKeyGEIFVSIIJZYHEC-BZSNNMDCSA-N
MW384.52 g/mol
LogP8.08
Rot. Bonds

About (9S,18S,27S)-9,18,27-trimethylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene

(9S,18S,27S)-9,18,27-trimethylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene (PubChem CID 101264087) has the molecular formula C30H24 and a molecular weight of 384.52 g/mol. Its IUPAC name is (9S,18S,27S)-9,18,27-trimethylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene.

Molecular Properties

Compound Name(9S,18S,27S)-9,18,27-trimethylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
PubChem CID101264087
Molecular FormulaC30H24
Molecular Weight384.52 g/mol
Exact Mass384.19
IUPAC Name(9S,18S,27S)-9,18,27-trimethylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
SMILESC[C@H]1c2ccccc2-c2c1c1c(c3c2[C@@H](C)c2ccccc2-3)[C@@H](C)c2ccccc2-1
InChIInChI=1S/C30H24/c1-16-19-10-4-7-13-22(19)28-25(16)29-23-14-8-5-11-20(23)17(2)27(29)30-24-15-9-6-12-21(24)18(3)26(28)30/h4-18H,1-3H3/t16-,17-,18-/m0/s1
InChIKeyGEIFVSIIJZYHEC-BZSNNMDCSA-N
XLogP8.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.52
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze (9S,18S,27S)-9,18,27-trimethylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S,18S,27S)-9,18,27-trimethylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene?
The IUPAC name of (9S,18S,27S)-9,18,27-trimethylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene (CID 101264087) is (9S,18S,27S)-9,18,27-trimethylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene.
What is the SMILES notation for (9S,18S,27S)-9,18,27-trimethylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene?
The canonical SMILES for (9S,18S,27S)-9,18,27-trimethylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene is C[C@H]1c2ccccc2-c2c1c1c(c3c2[C@@H](C)c2ccccc2-3)[C@@H](C)c2ccccc2-1.
What is the InChIKey of (9S,18S,27S)-9,18,27-trimethylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene?
The InChIKey is GEIFVSIIJZYHEC-BZSNNMDCSA-N. The full InChI is InChI=1S/C30H24/c1-16-19-10-4-7-13-22(19)28-25(16)29-23-14-8-5-11-20(23)17(2)27(29)30-24-15-9-6-12-21(24)18(3)26(28)30/h4-18H,1-3H3/t16-,17-,18-/m0/s1.
What are the key properties of (9S,18S,27S)-9,18,27-trimethylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene?
(9S,18S,27S)-9,18,27-trimethylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene has a molecular weight of 384.52 g/mol, XLogP of 8.08, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,18S,27S)-9,18,27-trimethylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene is sourced from PubChem (CID 101264087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).