ethane;(1R,4R,11S,12S,17S,18R,20R,22R,27S,29S)-heptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triacontane;heptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene

C72H102 — CID 162273722

IUPACethane;(1R,4R,11S,12S,17S,18R,20R,22R,27S,29S)-heptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triacontane;heptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene
SMILESC1CC[C@@H]2CC3[C@@H](CC2C1)[C@H]1CCCC[C@@H]1[C@H]1C[C@H]2C[C@H]4CCCC[C@H]4C[C@H]2C[C@@H]31.CC.CC.CC.CC.CC.CC.c1ccc2cc3cc4c(cc3cc2c1)c1ccccc1c1cc2ccccc2cc14
InChIInChI=1S/C30H48.C30H18.6C2H6/c2*1-2-8-20-14-24-18-30-28(17-23(24)13-19(20)7-1)26-12-6-5-11-25(26)27-15-21-9-3-4-10-22(21)16-29(27)30;6*1-2/h19-30H,1-18H2;1-18H;6*1-2H3/t19-,20+,21?,22-,23-,24+,25+,26+,27+,28-,29?,30-;;;;;;;/m1......./s1
InChIKeySQQQMMUYMSPLIT-WYPNQYGOSA-N
MW967.61 g/mol
LogP23.26
Rot. Bonds

About ethane;(1R,4R,11S,12S,17S,18R,20R,22R,27S,29S)-heptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triacontane;heptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene

ethane;(1R,4R,11S,12S,17S,18R,20R,22R,27S,29S)-heptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triacontane;heptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene (PubChem CID 162273722) has the molecular formula C72H102 and a molecular weight of 967.61 g/mol. Its IUPAC name is ethane;(1R,4R,11S,12S,17S,18R,20R,22R,27S,29S)-heptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triacontane;heptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene.

Molecular Properties

Compound Nameethane;(1R,4R,11S,12S,17S,18R,20R,22R,27S,29S)-heptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triacontane;heptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene
PubChem CID162273722
Molecular FormulaC72H102
Molecular Weight967.61 g/mol
Exact Mass966.80
IUPAC Nameethane;(1R,4R,11S,12S,17S,18R,20R,22R,27S,29S)-heptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triacontane;heptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene
SMILESC1CC[C@@H]2CC3[C@@H](CC2C1)[C@H]1CCCC[C@@H]1[C@H]1C[C@H]2C[C@H]4CCCC[C@H]4C[C@H]2C[C@@H]31.CC.CC.CC.CC.CC.CC.c1ccc2cc3cc4c(cc3cc2c1)c1ccccc1c1cc2ccccc2cc14
InChIInChI=1S/C30H48.C30H18.6C2H6/c2*1-2-8-20-14-24-18-30-28(17-23(24)13-19(20)7-1)26-12-6-5-11-25(26)27-15-21-9-3-4-10-22(21)16-29(27)30;6*1-2/h19-30H,1-18H2;1-18H;6*1-2H3/t19-,20+,21?,22-,23-,24+,25+,26+,27+,28-,29?,30-;;;;;;;/m1......./s1
InChIKeySQQQMMUYMSPLIT-WYPNQYGOSA-N
XLogP23.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500967.61
LogP ≤ 523.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze ethane;(1R,4R,11S,12S,17S,18R,20R,22R,27S,29S)-heptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triacontane;heptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;(1R,4R,11S,12S,17S,18R,20R,22R,27S,29S)-heptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triacontane;heptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene?
The IUPAC name of ethane;(1R,4R,11S,12S,17S,18R,20R,22R,27S,29S)-heptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triacontane;heptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene (CID 162273722) is ethane;(1R,4R,11S,12S,17S,18R,20R,22R,27S,29S)-heptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triacontane;heptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene.
What is the SMILES notation for ethane;(1R,4R,11S,12S,17S,18R,20R,22R,27S,29S)-heptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triacontane;heptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene?
The canonical SMILES for ethane;(1R,4R,11S,12S,17S,18R,20R,22R,27S,29S)-heptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triacontane;heptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene is C1CC[C@@H]2CC3[C@@H](CC2C1)[C@H]1CCCC[C@@H]1[C@H]1C[C@H]2C[C@H]4CCCC[C@H]4C[C@H]2C[C@@H]31.CC.CC.CC.CC.CC.CC.c1ccc2cc3cc4c(cc3cc2c1)c1ccccc1c1cc2ccccc2cc14.
What is the InChIKey of ethane;(1R,4R,11S,12S,17S,18R,20R,22R,27S,29S)-heptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triacontane;heptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene?
The InChIKey is SQQQMMUYMSPLIT-WYPNQYGOSA-N. The full InChI is InChI=1S/C30H48.C30H18.6C2H6/c2*1-2-8-20-14-24-18-30-28(17-23(24)13-19(20)7-1)26-12-6-5-11-25(26)27-15-21-9-3-4-10-22(21)16-29(27)30;6*1-2/h19-30H,1-18H2;1-18H;6*1-2H3/t19-,20+,21?,22-,23-,24+,25+,26+,27+,28-,29?,30-;;;;;;;/m1......./s1.
What are the key properties of ethane;(1R,4R,11S,12S,17S,18R,20R,22R,27S,29S)-heptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triacontane;heptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene?
ethane;(1R,4R,11S,12S,17S,18R,20R,22R,27S,29S)-heptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triacontane;heptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene has a molecular weight of 967.61 g/mol, XLogP of 23.26, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(1R,4R,11S,12S,17S,18R,20R,22R,27S,29S)-heptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triacontane;heptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene is sourced from PubChem (CID 162273722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).