(2S,3R,8S,9R,10R,12S,13S,16S)-8-tert-butyl-13-hydroxy-2,3,9,23,23,25,25-heptamethyl-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

C39H53NO5 — CID 58946293

IUPAC(2S,3R,8S,9R,10R,12S,13S,16S)-8-tert-butyl-13-hydroxy-2,3,9,23,23,25,25-heptamethyl-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
SMILESC[C@H]1[C@H]2O[C@@]23C(CC[C@@]2(C)[C@@]3(O)CC[C@H]3Cc4c([nH]c5ccc6c(c45)CC4C(C6=O)C(C)(C)OC4(C)C)[C@@]32C)O[C@@H]1C(C)(C)C
InChIInChI=1S/C39H53NO5/c1-19-31(33(2,3)4)43-26-14-15-36(9)37(10)20(13-16-38(36,42)39(26)32(19)44-39)17-23-27-22-18-24-28(35(7,8)45-34(24,5)6)29(41)21(22)11-12-25(27)40-30(23)37/h11-12,19-20,24,26,28,31-32,40,42H,13-18H2,1-10H3/t19-,20+,24?,26?,28?,31+,32-,36-,37-,38+,39+/m1/s1
InChIKeyVBCXLTHOMMILSH-HCUGWKOKSA-N
MW615.86 g/mol
LogP7.07
Rot. Bonds

About (2S,3R,8S,9R,10R,12S,13S,16S)-8-tert-butyl-13-hydroxy-2,3,9,23,23,25,25-heptamethyl-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)-8-tert-butyl-13-hydroxy-2,3,9,23,23,25,25-heptamethyl-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 58946293) has the molecular formula C39H53NO5 and a molecular weight of 615.86 g/mol. Its IUPAC name is (2S,3R,8S,9R,10R,12S,13S,16S)-8-tert-butyl-13-hydroxy-2,3,9,23,23,25,25-heptamethyl-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)-8-tert-butyl-13-hydroxy-2,3,9,23,23,25,25-heptamethyl-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 CID58946293
Molecular FormulaC39H53NO5
Molecular Weight615.86 g/mol
Exact Mass615.39
IUPAC Name(2S,3R,8S,9R,10R,12S,13S,16S)-8-tert-butyl-13-hydroxy-2,3,9,23,23,25,25-heptamethyl-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
SMILESC[C@H]1[C@H]2O[C@@]23C(CC[C@@]2(C)[C@@]3(O)CC[C@H]3Cc4c([nH]c5ccc6c(c45)CC4C(C6=O)C(C)(C)OC4(C)C)[C@@]32C)O[C@@H]1C(C)(C)C
InChIInChI=1S/C39H53NO5/c1-19-31(33(2,3)4)43-26-14-15-36(9)37(10)20(13-16-38(36,42)39(26)32(19)44-39)17-23-27-22-18-24-28(35(7,8)45-34(24,5)6)29(41)21(22)11-12-25(27)40-30(23)37/h11-12,19-20,24,26,28,31-32,40,42H,13-18H2,1-10H3/t19-,20+,24?,26?,28?,31+,32-,36-,37-,38+,39+/m1/s1
InChIKeyVBCXLTHOMMILSH-HCUGWKOKSA-N
XLogP7.07
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.86
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,3R,8S,9R,10R,12S,13S,16S)-8-tert-butyl-13-hydroxy-2,3,9,23,23,25,25-heptamethyl-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)-8-tert-butyl-13-hydroxy-2,3,9,23,23,25,25-heptamethyl-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)-8-tert-butyl-13-hydroxy-2,3,9,23,23,25,25-heptamethyl-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 58946293) is (2S,3R,8S,9R,10R,12S,13S,16S)-8-tert-butyl-13-hydroxy-2,3,9,23,23,25,25-heptamethyl-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)-8-tert-butyl-13-hydroxy-2,3,9,23,23,25,25-heptamethyl-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)-8-tert-butyl-13-hydroxy-2,3,9,23,23,25,25-heptamethyl-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 C[C@H]1[C@H]2O[C@@]23C(CC[C@@]2(C)[C@@]3(O)CC[C@H]3Cc4c([nH]c5ccc6c(c45)CC4C(C6=O)C(C)(C)OC4(C)C)[C@@]32C)O[C@@H]1C(C)(C)C.
What is the InChIKey of (2S,3R,8S,9R,10R,12S,13S,16S)-8-tert-butyl-13-hydroxy-2,3,9,23,23,25,25-heptamethyl-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 VBCXLTHOMMILSH-HCUGWKOKSA-N. The full InChI is InChI=1S/C39H53NO5/c1-19-31(33(2,3)4)43-26-14-15-36(9)37(10)20(13-16-38(36,42)39(26)32(19)44-39)17-23-27-22-18-24-28(35(7,8)45-34(24,5)6)29(41)21(22)11-12-25(27)40-30(23)37/h11-12,19-20,24,26,28,31-32,40,42H,13-18H2,1-10H3/t19-,20+,24?,26?,28?,31+,32-,36-,37-,38+,39+/m1/s1.
What are the key properties of (2S,3R,8S,9R,10R,12S,13S,16S)-8-tert-butyl-13-hydroxy-2,3,9,23,23,25,25-heptamethyl-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)-8-tert-butyl-13-hydroxy-2,3,9,23,23,25,25-heptamethyl-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 615.86 g/mol, XLogP of 7.07, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,8S,9R,10R,12S,13S,16S)-8-tert-butyl-13-hydroxy-2,3,9,23,23,25,25-heptamethyl-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 58946293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).