(2S,3R,8S,9R,10R,12S,13S,16S,22R,26R)-9,13-dihydroxy-2,3,23,23,25,25-hexamethyl-8-[2-(3-methylbut-2-enoxy)propan-2-yl]-7,11,24-trioxa-32-azanonacyclo[16.14.0.02,16.03,13.06,12.010,12.019,31.020,28.022,26]dotriaconta-1(18),19(31),20(28),29-tetraen-27-one

C42H57NO7 — CID 10349656

IUPAC(2S,3R,8S,9R,10R,12S,13S,16S,22R,26R)-9,13-dihydroxy-2,3,23,23,25,25-hexamethyl-8-[2-(3-methylbut-2-enoxy)propan-2-yl]-7,11,24-trioxa-32-azanonacyclo[16.14.0.02,16.03,13.06,12.010,12.019,31.020,28.022,26]dotriaconta-1(18),19(31),20(28),29-tetraen-27-one
SMILESCC(C)=CCOC(C)(C)[C@H]1OC2CC[C@@]3(C)[C@@](O)(CC[C@H]4Cc5c([nH]c6ccc7c(c56)C[C@@H]5[C@@H](C7=O)C(C)(C)OC5(C)C)[C@@]43C)[C@]23O[C@@H]3[C@@H]1O
InChIInChI=1S/C42H57NO7/c1-21(2)15-18-47-38(7,8)34-32(45)35-42(49-35)28(48-34)14-16-39(9)40(10)22(13-17-41(39,42)46)19-25-29-24-20-26-30(37(5,6)50-36(26,3)4)31(44)23(24)11-12-27(29)43-33(25)40/h11-12,15,22,26,28,30,32,34-35,43,45-46H,13-14,16-20H2,1-10H3/t22-,26+,28?,30-,32+,34-,35+,39+,40+,41-,42-/m0/s1
InChIKeyXERCMAQJPCQQAO-TZNNFNPTSA-N
MW687.92 g/mol
LogP6.51
Rot. Bonds4

About (2S,3R,8S,9R,10R,12S,13S,16S,22R,26R)-9,13-dihydroxy-2,3,23,23,25,25-hexamethyl-8-[2-(3-methylbut-2-enoxy)propan-2-yl]-7,11,24-trioxa-32-azanonacyclo[16.14.0.02,16.03,13.06,12.010,12.019,31.020,28.022,26]dotriaconta-1(18),19(31),20(28),29-tetraen-27-one

(2S,3R,8S,9R,10R,12S,13S,16S,22R,26R)-9,13-dihydroxy-2,3,23,23,25,25-hexamethyl-8-[2-(3-methylbut-2-enoxy)propan-2-yl]-7,11,24-trioxa-32-azanonacyclo[16.14.0.02,16.03,13.06,12.010,12.019,31.020,28.022,26]dotriaconta-1(18),19(31),20(28),29-tetraen-27-one (PubChem CID 10349656) has the molecular formula C42H57NO7 and a molecular weight of 687.92 g/mol. Its IUPAC name is (2S,3R,8S,9R,10R,12S,13S,16S,22R,26R)-9,13-dihydroxy-2,3,23,23,25,25-hexamethyl-8-[2-(3-methylbut-2-enoxy)propan-2-yl]-7,11,24-trioxa-32-azanonacyclo[16.14.0.02,16.03,13.06,12.010,12.019,31.020,28.022,26]dotriaconta-1(18),19(31),20(28),29-tetraen-27-one.

Molecular Properties

Compound Name(2S,3R,8S,9R,10R,12S,13S,16S,22R,26R)-9,13-dihydroxy-2,3,23,23,25,25-hexamethyl-8-[2-(3-methylbut-2-enoxy)propan-2-yl]-7,11,24-trioxa-32-azanonacyclo[16.14.0.02,16.03,13.06,12.010,12.019,31.020,28.022,26]dotriaconta-1(18),19(31),20(28),29-tetraen-27-one
PubChem CID10349656
Molecular FormulaC42H57NO7
Molecular Weight687.92 g/mol
Exact Mass687.41
IUPAC Name(2S,3R,8S,9R,10R,12S,13S,16S,22R,26R)-9,13-dihydroxy-2,3,23,23,25,25-hexamethyl-8-[2-(3-methylbut-2-enoxy)propan-2-yl]-7,11,24-trioxa-32-azanonacyclo[16.14.0.02,16.03,13.06,12.010,12.019,31.020,28.022,26]dotriaconta-1(18),19(31),20(28),29-tetraen-27-one
SMILESCC(C)=CCOC(C)(C)[C@H]1OC2CC[C@@]3(C)[C@@](O)(CC[C@H]4Cc5c([nH]c6ccc7c(c56)C[C@@H]5[C@@H](C7=O)C(C)(C)OC5(C)C)[C@@]43C)[C@]23O[C@@H]3[C@@H]1O
InChIInChI=1S/C42H57NO7/c1-21(2)15-18-47-38(7,8)34-32(45)35-42(49-35)28(48-34)14-16-39(9)40(10)22(13-17-41(39,42)46)19-25-29-24-20-26-30(37(5,6)50-36(26,3)4)31(44)23(24)11-12-27(29)43-33(25)40/h11-12,15,22,26,28,30,32,34-35,43,45-46H,13-14,16-20H2,1-10H3/t22-,26+,28?,30-,32+,34-,35+,39+,40+,41-,42-/m0/s1
InChIKeyXERCMAQJPCQQAO-TZNNFNPTSA-N
XLogP6.51
TPSA113.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.92
LogP ≤ 56.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S,3R,8S,9R,10R,12S,13S,16S,22R,26R)-9,13-dihydroxy-2,3,23,23,25,25-hexamethyl-8-[2-(3-methylbut-2-enoxy)propan-2-yl]-7,11,24-trioxa-32-azanonacyclo[16.14.0.02,16.03,13.06,12.010,12.019,31.020,28.022,26]dotriaconta-1(18),19(31),20(28),29-tetraen-27-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,8S,9R,10R,12S,13S,16S,22R,26R)-9,13-dihydroxy-2,3,23,23,25,25-hexamethyl-8-[2-(3-methylbut-2-enoxy)propan-2-yl]-7,11,24-trioxa-32-azanonacyclo[16.14.0.02,16.03,13.06,12.010,12.019,31.020,28.022,26]dotriaconta-1(18),19(31),20(28),29-tetraen-27-one?
The IUPAC name of (2S,3R,8S,9R,10R,12S,13S,16S,22R,26R)-9,13-dihydroxy-2,3,23,23,25,25-hexamethyl-8-[2-(3-methylbut-2-enoxy)propan-2-yl]-7,11,24-trioxa-32-azanonacyclo[16.14.0.02,16.03,13.06,12.010,12.019,31.020,28.022,26]dotriaconta-1(18),19(31),20(28),29-tetraen-27-one (CID 10349656) is (2S,3R,8S,9R,10R,12S,13S,16S,22R,26R)-9,13-dihydroxy-2,3,23,23,25,25-hexamethyl-8-[2-(3-methylbut-2-enoxy)propan-2-yl]-7,11,24-trioxa-32-azanonacyclo[16.14.0.02,16.03,13.06,12.010,12.019,31.020,28.022,26]dotriaconta-1(18),19(31),20(28),29-tetraen-27-one.
What is the SMILES notation for (2S,3R,8S,9R,10R,12S,13S,16S,22R,26R)-9,13-dihydroxy-2,3,23,23,25,25-hexamethyl-8-[2-(3-methylbut-2-enoxy)propan-2-yl]-7,11,24-trioxa-32-azanonacyclo[16.14.0.02,16.03,13.06,12.010,12.019,31.020,28.022,26]dotriaconta-1(18),19(31),20(28),29-tetraen-27-one?
The canonical SMILES for (2S,3R,8S,9R,10R,12S,13S,16S,22R,26R)-9,13-dihydroxy-2,3,23,23,25,25-hexamethyl-8-[2-(3-methylbut-2-enoxy)propan-2-yl]-7,11,24-trioxa-32-azanonacyclo[16.14.0.02,16.03,13.06,12.010,12.019,31.020,28.022,26]dotriaconta-1(18),19(31),20(28),29-tetraen-27-one is CC(C)=CCOC(C)(C)[C@H]1OC2CC[C@@]3(C)[C@@](O)(CC[C@H]4Cc5c([nH]c6ccc7c(c56)C[C@@H]5[C@@H](C7=O)C(C)(C)OC5(C)C)[C@@]43C)[C@]23O[C@@H]3[C@@H]1O.
What is the InChIKey of (2S,3R,8S,9R,10R,12S,13S,16S,22R,26R)-9,13-dihydroxy-2,3,23,23,25,25-hexamethyl-8-[2-(3-methylbut-2-enoxy)propan-2-yl]-7,11,24-trioxa-32-azanonacyclo[16.14.0.02,16.03,13.06,12.010,12.019,31.020,28.022,26]dotriaconta-1(18),19(31),20(28),29-tetraen-27-one?
The InChIKey is XERCMAQJPCQQAO-TZNNFNPTSA-N. The full InChI is InChI=1S/C42H57NO7/c1-21(2)15-18-47-38(7,8)34-32(45)35-42(49-35)28(48-34)14-16-39(9)40(10)22(13-17-41(39,42)46)19-25-29-24-20-26-30(37(5,6)50-36(26,3)4)31(44)23(24)11-12-27(29)43-33(25)40/h11-12,15,22,26,28,30,32,34-35,43,45-46H,13-14,16-20H2,1-10H3/t22-,26+,28?,30-,32+,34-,35+,39+,40+,41-,42-/m0/s1.
What are the key properties of (2S,3R,8S,9R,10R,12S,13S,16S,22R,26R)-9,13-dihydroxy-2,3,23,23,25,25-hexamethyl-8-[2-(3-methylbut-2-enoxy)propan-2-yl]-7,11,24-trioxa-32-azanonacyclo[16.14.0.02,16.03,13.06,12.010,12.019,31.020,28.022,26]dotriaconta-1(18),19(31),20(28),29-tetraen-27-one?
(2S,3R,8S,9R,10R,12S,13S,16S,22R,26R)-9,13-dihydroxy-2,3,23,23,25,25-hexamethyl-8-[2-(3-methylbut-2-enoxy)propan-2-yl]-7,11,24-trioxa-32-azanonacyclo[16.14.0.02,16.03,13.06,12.010,12.019,31.020,28.022,26]dotriaconta-1(18),19(31),20(28),29-tetraen-27-one has a molecular weight of 687.92 g/mol, XLogP of 6.51, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,8S,9R,10R,12S,13S,16S,22R,26R)-9,13-dihydroxy-2,3,23,23,25,25-hexamethyl-8-[2-(3-methylbut-2-enoxy)propan-2-yl]-7,11,24-trioxa-32-azanonacyclo[16.14.0.02,16.03,13.06,12.010,12.019,31.020,28.022,26]dotriaconta-1(18),19(31),20(28),29-tetraen-27-one is sourced from PubChem (CID 10349656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).