(1S,9S,14R,22R)-6,12,19,25-tetratert-butyl-9,22-dideuterio-2,15-dioxaheptacyclo[21.3.1.11,4.110,14.114,17.03,8.016,21]triaconta-3(8),4,6,10,12,16(21),17,19,23,25-decaene-27,29-dione

C44H52O4 — CID 25240335

IUPAC(1S,9S,14R,22R)-6,12,19,25-tetratert-butyl-9,22-dideuterio-2,15-dioxaheptacyclo[21.3.1.11,4.110,14.114,17.03,8.016,21]triaconta-3(8),4,6,10,12,16(21),17,19,23,25-decaene-27,29-dione
SMILES[2H][C@@H]1C2=CC(C(C)(C)C)=C[C@]3(Cc4cc(C(C)(C)C)cc(c4O3)[C@@H]([2H])C3=CC(C(C)(C)C)=C[C@@]4(Cc5cc(C(C)(C)C)cc1c5O4)C3=O)C2=O
InChIInChI=1S/C44H52O4/c1-39(2,3)31-15-25-13-27-17-33(41(7,8)9)24-44(37(27)45)22-30-20-32(40(4,5)6)16-26(36(30)48-44)14-28-18-34(42(10,11)12)23-43(38(28)46)21-29(19-31)35(25)47-43/h15-20,23-24H,13-14,21-22H2,1-12H3/t43-,44+/i13D,14D/t13-,14+,43-,44+
InChIKeyHZTIWTSXJJCVAG-UDIKCPDWSA-N
MW646.91 g/mol
LogP9.39
Rot. Bonds

About (1S,9S,14R,22R)-6,12,19,25-tetratert-butyl-9,22-dideuterio-2,15-dioxaheptacyclo[21.3.1.11,4.110,14.114,17.03,8.016,21]triaconta-3(8),4,6,10,12,16(21),17,19,23,25-decaene-27,29-dione

(1S,9S,14R,22R)-6,12,19,25-tetratert-butyl-9,22-dideuterio-2,15-dioxaheptacyclo[21.3.1.11,4.110,14.114,17.03,8.016,21]triaconta-3(8),4,6,10,12,16(21),17,19,23,25-decaene-27,29-dione (PubChem CID 25240335) has the molecular formula C44H52O4 and a molecular weight of 646.91 g/mol. Its IUPAC name is (1S,9S,14R,22R)-6,12,19,25-tetratert-butyl-9,22-dideuterio-2,15-dioxaheptacyclo[21.3.1.11,4.110,14.114,17.03,8.016,21]triaconta-3(8),4,6,10,12,16(21),17,19,23,25-decaene-27,29-dione.

Molecular Properties

Compound Name(1S,9S,14R,22R)-6,12,19,25-tetratert-butyl-9,22-dideuterio-2,15-dioxaheptacyclo[21.3.1.11,4.110,14.114,17.03,8.016,21]triaconta-3(8),4,6,10,12,16(21),17,19,23,25-decaene-27,29-dione
PubChem CID25240335
Molecular FormulaC44H52O4
Molecular Weight646.91 g/mol
Exact Mass646.40
IUPAC Name(1S,9S,14R,22R)-6,12,19,25-tetratert-butyl-9,22-dideuterio-2,15-dioxaheptacyclo[21.3.1.11,4.110,14.114,17.03,8.016,21]triaconta-3(8),4,6,10,12,16(21),17,19,23,25-decaene-27,29-dione
SMILES[2H][C@@H]1C2=CC(C(C)(C)C)=C[C@]3(Cc4cc(C(C)(C)C)cc(c4O3)[C@@H]([2H])C3=CC(C(C)(C)C)=C[C@@]4(Cc5cc(C(C)(C)C)cc1c5O4)C3=O)C2=O
InChIInChI=1S/C44H52O4/c1-39(2,3)31-15-25-13-27-17-33(41(7,8)9)24-44(37(27)45)22-30-20-32(40(4,5)6)16-26(36(30)48-44)14-28-18-34(42(10,11)12)23-43(38(28)46)21-29(19-31)35(25)47-43/h15-20,23-24H,13-14,21-22H2,1-12H3/t43-,44+/i13D,14D/t13-,14+,43-,44+
InChIKeyHZTIWTSXJJCVAG-UDIKCPDWSA-N
XLogP9.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.91
LogP ≤ 59.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,9S,14R,22R)-6,12,19,25-tetratert-butyl-9,22-dideuterio-2,15-dioxaheptacyclo[21.3.1.11,4.110,14.114,17.03,8.016,21]triaconta-3(8),4,6,10,12,16(21),17,19,23,25-decaene-27,29-dione with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1S,9S,14R,22R)-6,12,19,25-tetratert-butyl-9,22-dideuterio-2,15-dioxaheptacyclo[21.3.1.11,4.110,14.114,17.03,8.016,21]triaconta-3(8),4,6,10,12,16(21),17,19,23,25-decaene-27,29-dione?
The IUPAC name of (1S,9S,14R,22R)-6,12,19,25-tetratert-butyl-9,22-dideuterio-2,15-dioxaheptacyclo[21.3.1.11,4.110,14.114,17.03,8.016,21]triaconta-3(8),4,6,10,12,16(21),17,19,23,25-decaene-27,29-dione (CID 25240335) is (1S,9S,14R,22R)-6,12,19,25-tetratert-butyl-9,22-dideuterio-2,15-dioxaheptacyclo[21.3.1.11,4.110,14.114,17.03,8.016,21]triaconta-3(8),4,6,10,12,16(21),17,19,23,25-decaene-27,29-dione.
What is the SMILES notation for (1S,9S,14R,22R)-6,12,19,25-tetratert-butyl-9,22-dideuterio-2,15-dioxaheptacyclo[21.3.1.11,4.110,14.114,17.03,8.016,21]triaconta-3(8),4,6,10,12,16(21),17,19,23,25-decaene-27,29-dione?
The canonical SMILES for (1S,9S,14R,22R)-6,12,19,25-tetratert-butyl-9,22-dideuterio-2,15-dioxaheptacyclo[21.3.1.11,4.110,14.114,17.03,8.016,21]triaconta-3(8),4,6,10,12,16(21),17,19,23,25-decaene-27,29-dione is [2H][C@@H]1C2=CC(C(C)(C)C)=C[C@]3(Cc4cc(C(C)(C)C)cc(c4O3)[C@@H]([2H])C3=CC(C(C)(C)C)=C[C@@]4(Cc5cc(C(C)(C)C)cc1c5O4)C3=O)C2=O.
What is the InChIKey of (1S,9S,14R,22R)-6,12,19,25-tetratert-butyl-9,22-dideuterio-2,15-dioxaheptacyclo[21.3.1.11,4.110,14.114,17.03,8.016,21]triaconta-3(8),4,6,10,12,16(21),17,19,23,25-decaene-27,29-dione?
The InChIKey is HZTIWTSXJJCVAG-UDIKCPDWSA-N. The full InChI is InChI=1S/C44H52O4/c1-39(2,3)31-15-25-13-27-17-33(41(7,8)9)24-44(37(27)45)22-30-20-32(40(4,5)6)16-26(36(30)48-44)14-28-18-34(42(10,11)12)23-43(38(28)46)21-29(19-31)35(25)47-43/h15-20,23-24H,13-14,21-22H2,1-12H3/t43-,44+/i13D,14D/t13-,14+,43-,44+.
What are the key properties of (1S,9S,14R,22R)-6,12,19,25-tetratert-butyl-9,22-dideuterio-2,15-dioxaheptacyclo[21.3.1.11,4.110,14.114,17.03,8.016,21]triaconta-3(8),4,6,10,12,16(21),17,19,23,25-decaene-27,29-dione?
(1S,9S,14R,22R)-6,12,19,25-tetratert-butyl-9,22-dideuterio-2,15-dioxaheptacyclo[21.3.1.11,4.110,14.114,17.03,8.016,21]triaconta-3(8),4,6,10,12,16(21),17,19,23,25-decaene-27,29-dione has a molecular weight of 646.91 g/mol, XLogP of 9.39, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S,14R,22R)-6,12,19,25-tetratert-butyl-9,22-dideuterio-2,15-dioxaheptacyclo[21.3.1.11,4.110,14.114,17.03,8.016,21]triaconta-3(8),4,6,10,12,16(21),17,19,23,25-decaene-27,29-dione is sourced from PubChem (CID 25240335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).