(1R,17S,27S,28R)-6,12,19,25-tetratert-butyl-2,16-dioxaheptacyclo[21.3.1.11,4.114,17.117,21.03,8.010,15]triaconta-3(8),4,6,10(15),11,13,18,20,23,25-decaene-27,28-diol

C44H56O4 — CID 11767464

IUPAC(1R,17S,27S,28R)-6,12,19,25-tetratert-butyl-2,16-dioxaheptacyclo[21.3.1.11,4.114,17.117,21.03,8.010,15]triaconta-3(8),4,6,10(15),11,13,18,20,23,25-decaene-27,28-diol
SMILESCC(C)(C)C1=C[C@]23Cc4cc(C(C)(C)C)cc(c4O2)Cc2cc(C(C)(C)C)cc4c2O[C@@]2(C=C(C(C)(C)C)C=C(CC(=C1)[C@H]3O)[C@@H]2O)C4
InChIInChI=1S/C44H56O4/c1-39(2,3)31-15-25-13-26-16-32(40(4,5)6)20-30-22-44(48-36(26)30)24-34(42(10,11)12)18-28(38(44)46)14-27-17-33(41(7,8)9)23-43(37(27)45)21-29(19-31)35(25)47-43/h15-20,23-24,37-38,45-46H,13-14,21-22H2,1-12H3/t37-,38+,43+,44-
InChIKeyCIHMZIWIKNENEU-PKOMPRKBSA-N
MW648.93 g/mol
LogP9.17
Rot. Bonds

About (1R,17S,27S,28R)-6,12,19,25-tetratert-butyl-2,16-dioxaheptacyclo[21.3.1.11,4.114,17.117,21.03,8.010,15]triaconta-3(8),4,6,10(15),11,13,18,20,23,25-decaene-27,28-diol

(1R,17S,27S,28R)-6,12,19,25-tetratert-butyl-2,16-dioxaheptacyclo[21.3.1.11,4.114,17.117,21.03,8.010,15]triaconta-3(8),4,6,10(15),11,13,18,20,23,25-decaene-27,28-diol (PubChem CID 11767464) has the molecular formula C44H56O4 and a molecular weight of 648.93 g/mol. Its IUPAC name is (1R,17S,27S,28R)-6,12,19,25-tetratert-butyl-2,16-dioxaheptacyclo[21.3.1.11,4.114,17.117,21.03,8.010,15]triaconta-3(8),4,6,10(15),11,13,18,20,23,25-decaene-27,28-diol.

Molecular Properties

Compound Name(1R,17S,27S,28R)-6,12,19,25-tetratert-butyl-2,16-dioxaheptacyclo[21.3.1.11,4.114,17.117,21.03,8.010,15]triaconta-3(8),4,6,10(15),11,13,18,20,23,25-decaene-27,28-diol
PubChem CID11767464
Molecular FormulaC44H56O4
Molecular Weight648.93 g/mol
Exact Mass648.42
IUPAC Name(1R,17S,27S,28R)-6,12,19,25-tetratert-butyl-2,16-dioxaheptacyclo[21.3.1.11,4.114,17.117,21.03,8.010,15]triaconta-3(8),4,6,10(15),11,13,18,20,23,25-decaene-27,28-diol
SMILESCC(C)(C)C1=C[C@]23Cc4cc(C(C)(C)C)cc(c4O2)Cc2cc(C(C)(C)C)cc4c2O[C@@]2(C=C(C(C)(C)C)C=C(CC(=C1)[C@H]3O)[C@@H]2O)C4
InChIInChI=1S/C44H56O4/c1-39(2,3)31-15-25-13-26-16-32(40(4,5)6)20-30-22-44(48-36(26)30)24-34(42(10,11)12)18-28(38(44)46)14-27-17-33(41(7,8)9)23-43(37(27)45)21-29(19-31)35(25)47-43/h15-20,23-24,37-38,45-46H,13-14,21-22H2,1-12H3/t37-,38+,43+,44-
InChIKeyCIHMZIWIKNENEU-PKOMPRKBSA-N
XLogP9.17
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.93
LogP ≤ 59.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,17S,27S,28R)-6,12,19,25-tetratert-butyl-2,16-dioxaheptacyclo[21.3.1.11,4.114,17.117,21.03,8.010,15]triaconta-3(8),4,6,10(15),11,13,18,20,23,25-decaene-27,28-diol with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1R,17S,27S,28R)-6,12,19,25-tetratert-butyl-2,16-dioxaheptacyclo[21.3.1.11,4.114,17.117,21.03,8.010,15]triaconta-3(8),4,6,10(15),11,13,18,20,23,25-decaene-27,28-diol?
The IUPAC name of (1R,17S,27S,28R)-6,12,19,25-tetratert-butyl-2,16-dioxaheptacyclo[21.3.1.11,4.114,17.117,21.03,8.010,15]triaconta-3(8),4,6,10(15),11,13,18,20,23,25-decaene-27,28-diol (CID 11767464) is (1R,17S,27S,28R)-6,12,19,25-tetratert-butyl-2,16-dioxaheptacyclo[21.3.1.11,4.114,17.117,21.03,8.010,15]triaconta-3(8),4,6,10(15),11,13,18,20,23,25-decaene-27,28-diol.
What is the SMILES notation for (1R,17S,27S,28R)-6,12,19,25-tetratert-butyl-2,16-dioxaheptacyclo[21.3.1.11,4.114,17.117,21.03,8.010,15]triaconta-3(8),4,6,10(15),11,13,18,20,23,25-decaene-27,28-diol?
The canonical SMILES for (1R,17S,27S,28R)-6,12,19,25-tetratert-butyl-2,16-dioxaheptacyclo[21.3.1.11,4.114,17.117,21.03,8.010,15]triaconta-3(8),4,6,10(15),11,13,18,20,23,25-decaene-27,28-diol is CC(C)(C)C1=C[C@]23Cc4cc(C(C)(C)C)cc(c4O2)Cc2cc(C(C)(C)C)cc4c2O[C@@]2(C=C(C(C)(C)C)C=C(CC(=C1)[C@H]3O)[C@@H]2O)C4.
What is the InChIKey of (1R,17S,27S,28R)-6,12,19,25-tetratert-butyl-2,16-dioxaheptacyclo[21.3.1.11,4.114,17.117,21.03,8.010,15]triaconta-3(8),4,6,10(15),11,13,18,20,23,25-decaene-27,28-diol?
The InChIKey is CIHMZIWIKNENEU-PKOMPRKBSA-N. The full InChI is InChI=1S/C44H56O4/c1-39(2,3)31-15-25-13-26-16-32(40(4,5)6)20-30-22-44(48-36(26)30)24-34(42(10,11)12)18-28(38(44)46)14-27-17-33(41(7,8)9)23-43(37(27)45)21-29(19-31)35(25)47-43/h15-20,23-24,37-38,45-46H,13-14,21-22H2,1-12H3/t37-,38+,43+,44-.
What are the key properties of (1R,17S,27S,28R)-6,12,19,25-tetratert-butyl-2,16-dioxaheptacyclo[21.3.1.11,4.114,17.117,21.03,8.010,15]triaconta-3(8),4,6,10(15),11,13,18,20,23,25-decaene-27,28-diol?
(1R,17S,27S,28R)-6,12,19,25-tetratert-butyl-2,16-dioxaheptacyclo[21.3.1.11,4.114,17.117,21.03,8.010,15]triaconta-3(8),4,6,10(15),11,13,18,20,23,25-decaene-27,28-diol has a molecular weight of 648.93 g/mol, XLogP of 9.17, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,17S,27S,28R)-6,12,19,25-tetratert-butyl-2,16-dioxaheptacyclo[21.3.1.11,4.114,17.117,21.03,8.010,15]triaconta-3(8),4,6,10(15),11,13,18,20,23,25-decaene-27,28-diol is sourced from PubChem (CID 11767464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).