(1R,14S,27S,29R)-6,12,19,25-tetratert-butyl-9,22,27,29-tetradeuterio-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-diol

C44H56O4 — CID 25241587

IUPAC(1R,14S,27S,29R)-6,12,19,25-tetratert-butyl-9,22,27,29-tetradeuterio-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-diol
SMILES[2H]C1C2=CC(C(C)(C)C)=C[C@]3(Cc4cc(C(C)(C)C)cc(c4O3)C([2H])C3=CC(C(C)(C)C)=C[C@@]4(Cc5cc(C(C)(C)C)cc1c5O4)[C@]3([2H])O)[C@@]2([2H])O
InChIInChI=1S/C44H56O4/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/h15-20,23-24,37-38,45-46H,13-14,21-22H2,1-12H3/t37-,38+,43-,44+/i13D,14D,37D,38D/t13?,14?,37-,38+,43-,44+
InChIKeyLDWVOFHVSPDEMS-WFDVNAQOSA-N
MW652.95 g/mol
LogP8.97
Rot. Bonds

About (1R,14S,27S,29R)-6,12,19,25-tetratert-butyl-9,22,27,29-tetradeuterio-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-diol

(1R,14S,27S,29R)-6,12,19,25-tetratert-butyl-9,22,27,29-tetradeuterio-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-diol (PubChem CID 25241587) has the molecular formula C44H56O4 and a molecular weight of 652.95 g/mol. Its IUPAC name is (1R,14S,27S,29R)-6,12,19,25-tetratert-butyl-9,22,27,29-tetradeuterio-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-diol.

Molecular Properties

Compound Name(1R,14S,27S,29R)-6,12,19,25-tetratert-butyl-9,22,27,29-tetradeuterio-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-diol
PubChem CID25241587
Molecular FormulaC44H56O4
Molecular Weight652.95 g/mol
Exact Mass652.44
IUPAC Name(1R,14S,27S,29R)-6,12,19,25-tetratert-butyl-9,22,27,29-tetradeuterio-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-diol
SMILES[2H]C1C2=CC(C(C)(C)C)=C[C@]3(Cc4cc(C(C)(C)C)cc(c4O3)C([2H])C3=CC(C(C)(C)C)=C[C@@]4(Cc5cc(C(C)(C)C)cc1c5O4)[C@]3([2H])O)[C@@]2([2H])O
InChIInChI=1S/C44H56O4/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/h15-20,23-24,37-38,45-46H,13-14,21-22H2,1-12H3/t37-,38+,43-,44+/i13D,14D,37D,38D/t13?,14?,37-,38+,43-,44+
InChIKeyLDWVOFHVSPDEMS-WFDVNAQOSA-N
XLogP8.97
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.95
LogP ≤ 58.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,14S,27S,29R)-6,12,19,25-tetratert-butyl-9,22,27,29-tetradeuterio-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-diol with MolForge

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Related Compounds

(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
(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
6,11,18,23,29,34-hexatert-butyl-37,38-dihydroxy-2,14-dioxanonacyclo[30.3.1.11,4.19,13.113,16.121,25.127,31.03,8.015,20]hentetraconta-3,5,7,9,11,15,17,19,21,23,25(38),27(37),28,30,32,34-hexadecaene-36,40-dione
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8-(1-adamantyl)-6-tert-butyl-3,4-dihydro-2H-chromen-2-ol
CID 146020979
dimethyl 5,18,28,32-tetratert-butyl-30,33-dioxo-12,25-diphenyl-9,22-dioxanonacyclo[22.2.2.211,14.11,23.17,10.110,14.120,23.03,8.016,21]tetratriaconta-3(8),4,6,12,16(21),17,19,25,27,31-decaene-13,26-dicarboxylate
CID 102211825
6-tert-butyl-2,8-dimethyl-2-prop-1-en-2-yl-3,4-dihydrochromene
CID 134936952
6-tert-butyl-8-iodo-3,3-dimethylspiro[4H-1,3-benzoxazin-3-ium-2,1'-cyclopentane]
CID 12857915
6,13,20,27-tetratert-butylpentacyclo[23.3.1.14,8.111,15.118,22]dotriaconta-1(28),4,6,8(32),11,13,15(31),18(30),19,21,25(29),26-dodecaene-29,30,31,32-tetrol
CID 12707932
(2S,3S)-2',4',5,7-tetratert-butyl-3-[4-[(2R,3R)-1',3',5,7-tetratert-butyl-6'-oxospiro[3H-1-benzofuran-2,5'-cyclohexa-1,3-diene]-3-yl]phenyl]spiro[3H-1-benzofuran-2,6'-cyclohexa-2,4-diene]-1'-one
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2,2,5-tritert-butyl-1,3-dihydroindene
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CID 23071630

Frequently Asked Questions

What is the IUPAC name of (1R,14S,27S,29R)-6,12,19,25-tetratert-butyl-9,22,27,29-tetradeuterio-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-diol?
The IUPAC name of (1R,14S,27S,29R)-6,12,19,25-tetratert-butyl-9,22,27,29-tetradeuterio-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-diol (CID 25241587) is (1R,14S,27S,29R)-6,12,19,25-tetratert-butyl-9,22,27,29-tetradeuterio-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-diol.
What is the SMILES notation for (1R,14S,27S,29R)-6,12,19,25-tetratert-butyl-9,22,27,29-tetradeuterio-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-diol?
The canonical SMILES for (1R,14S,27S,29R)-6,12,19,25-tetratert-butyl-9,22,27,29-tetradeuterio-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-diol is [2H]C1C2=CC(C(C)(C)C)=C[C@]3(Cc4cc(C(C)(C)C)cc(c4O3)C([2H])C3=CC(C(C)(C)C)=C[C@@]4(Cc5cc(C(C)(C)C)cc1c5O4)[C@]3([2H])O)[C@@]2([2H])O.
What is the InChIKey of (1R,14S,27S,29R)-6,12,19,25-tetratert-butyl-9,22,27,29-tetradeuterio-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-diol?
The InChIKey is LDWVOFHVSPDEMS-WFDVNAQOSA-N. The full InChI is InChI=1S/C44H56O4/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/h15-20,23-24,37-38,45-46H,13-14,21-22H2,1-12H3/t37-,38+,43-,44+/i13D,14D,37D,38D/t13?,14?,37-,38+,43-,44+.
What are the key properties of (1R,14S,27S,29R)-6,12,19,25-tetratert-butyl-9,22,27,29-tetradeuterio-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-diol?
(1R,14S,27S,29R)-6,12,19,25-tetratert-butyl-9,22,27,29-tetradeuterio-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-diol has a molecular weight of 652.95 g/mol, XLogP of 8.97, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,14S,27S,29R)-6,12,19,25-tetratert-butyl-9,22,27,29-tetradeuterio-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-diol is sourced from PubChem (CID 25241587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).