(23Z)-3,9,15,33-tetratert-butyl-37,38-dimethoxy-19,28-dioxahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1,3,5(29),7,9,11(38),13(18),14,16,23,31,33,35(37)-tridecaene

About (23Z)-3,9,15,33-tetratert-butyl-37,38-dimethoxy-19,28-dioxahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1,3,5(29),7,9,11(38),13(18),14,16,23,31,33,35(37)-tridecaene

(23Z)-3,9,15,33-tetratert-butyl-37,38-dimethoxy-19,28-dioxahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1,3,5(29),7,9,11(38),13(18),14,16,23,31,33,35(37)-tridecaene (PubChem CID 11967177) has the molecular formula C54H72O4 and a molecular weight of 785.17 g/mol. Its IUPAC name is (23Z)-3,9,15,33-tetratert-butyl-37,38-dimethoxy-19,28-dioxahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1,3,5(29),7,9,11(38),13(18),14,16,23,31,33,35(37)-tridecaene.

Molecular Properties

Compound Name	(23Z)-3,9,15,33-tetratert-butyl-37,38-dimethoxy-19,28-dioxahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1,3,5(29),7,9,11(38),13(18),14,16,23,31,33,35(37)-tridecaene
PubChem CID	11967177
Molecular Formula	C54H72O4
Molecular Weight	785.17 g/mol
Exact Mass	784.54
IUPAC Name	(23Z)-3,9,15,33-tetratert-butyl-37,38-dimethoxy-19,28-dioxahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1,3,5(29),7,9,11(38),13(18),14,16,23,31,33,35(37)-tridecaene
SMILES	COc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc3c1OCCC/C=C\CCCOc1c(cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OC)C3)C2
InChI	InChI=1S/C54H72O4/c1-51(2,3)43-27-35-23-39-31-45(53(7,8)9)33-41-25-37-29-44(52(4,5)6)30-38(48(37)56-14)26-42-34-46(54(10,11)12)32-40(24-36(28-43)47(35)55-13)50(42)58-22-20-18-16-15-17-19-21-57-49(39)41/h15-16,27-34H,17-26H2,1-14H3/b16-15-
InChIKey	IQDMENOEPCHTSC-NXVVXOECSA-N
XLogP	13.46
TPSA	36.92 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	2
Heavy Atoms	58
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.17
LogP ≤ 5	13.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (23Z)-3,9,15,33-tetratert-butyl-37,38-dimethoxy-19,28-dioxahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1,3,5(29),7,9,11(38),13(18),14,16,23,31,33,35(37)-tridecaene?

The IUPAC name of (23Z)-3,9,15,33-tetratert-butyl-37,38-dimethoxy-19,28-dioxahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1,3,5(29),7,9,11(38),13(18),14,16,23,31,33,35(37)-tridecaene (CID 11967177) is (23Z)-3,9,15,33-tetratert-butyl-37,38-dimethoxy-19,28-dioxahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1,3,5(29),7,9,11(38),13(18),14,16,23,31,33,35(37)-tridecaene.

What is the SMILES notation for (23Z)-3,9,15,33-tetratert-butyl-37,38-dimethoxy-19,28-dioxahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1,3,5(29),7,9,11(38),13(18),14,16,23,31,33,35(37)-tridecaene?

The canonical SMILES for (23Z)-3,9,15,33-tetratert-butyl-37,38-dimethoxy-19,28-dioxahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1,3,5(29),7,9,11(38),13(18),14,16,23,31,33,35(37)-tridecaene is COc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc3c1OCCC/C=C\CCCOc1c(cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OC)C3)C2.

What is the InChIKey of (23Z)-3,9,15,33-tetratert-butyl-37,38-dimethoxy-19,28-dioxahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1,3,5(29),7,9,11(38),13(18),14,16,23,31,33,35(37)-tridecaene?

The InChIKey is IQDMENOEPCHTSC-NXVVXOECSA-N. The full InChI is InChI=1S/C54H72O4/c1-51(2,3)43-27-35-23-39-31-45(53(7,8)9)33-41-25-37-29-44(52(4,5)6)30-38(48(37)56-14)26-42-34-46(54(10,11)12)32-40(24-36(28-43)47(35)55-13)50(42)58-22-20-18-16-15-17-19-21-57-49(39)41/h15-16,27-34H,17-26H2,1-14H3/b16-15-.

What are the key properties of (23Z)-3,9,15,33-tetratert-butyl-37,38-dimethoxy-19,28-dioxahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1,3,5(29),7,9,11(38),13(18),14,16,23,31,33,35(37)-tridecaene?

(23Z)-3,9,15,33-tetratert-butyl-37,38-dimethoxy-19,28-dioxahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1,3,5(29),7,9,11(38),13(18),14,16,23,31,33,35(37)-tridecaene has a molecular weight of 785.17 g/mol, XLogP of 13.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (23Z)-3,9,15,33-tetratert-butyl-37,38-dimethoxy-19,28-dioxahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1,3,5(29),7,9,11(38),13(18),14,16,23,31,33,35(37)-tridecaene is sourced from PubChem (CID 11967177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).