(1S,2S,6R,10R,14S,15S,19R,23R,27S,28S,32R,36R)-4,4,12,12,17,17,25,25,30,30,38,38-dodecamethyl-3,5,11,13,16,18,24,26,29,31,37,39-dodecaoxa-8,21,34-triazaheptacyclo[34.3.0.02,6.010,14.015,19.023,27.028,32]nonatriacontane-7,20,33-trione

C36H57N3O15 — CID 101272718

IUPAC(1S,2S,6R,10R,14S,15S,19R,23R,27S,28S,32R,36R)-4,4,12,12,17,17,25,25,30,30,38,38-dodecamethyl-3,5,11,13,16,18,24,26,29,31,37,39-dodecaoxa-8,21,34-triazaheptacyclo[34.3.0.02,6.010,14.015,19.023,27.028,32]nonatriacontane-7,20,33-trione
SMILESCC1(C)O[C@@H]2[C@@H]3OC(C)(C)O[C@H]3C(=O)NC[C@H]3OC(C)(C)O[C@@H]3[C@@H]3OC(C)(C)O[C@H]3C(=O)NC[C@H]3OC(C)(C)O[C@@H]3[C@@H]3OC(C)(C)O[C@H]3C(=O)NC[C@H]2O1
InChIInChI=1S/C36H57N3O15/c1-31(2)43-16-13-37-29(41)26-23(50-35(9,10)53-26)20-18(45-33(5,6)47-20)15-39-30(42)27-24(51-36(11,12)54-27)21-17(44-32(3,4)48-21)14-38-28(40)25-22(19(16)46-31)49-34(7,8)52-25/h16-27H,13-15H2,1-12H3,(H,37,41)(H,38,40)(H,39,42)/t16-,17-,18-,19+,20+,21+,22+,23+,24+,25-,26-,27-/m1/s1
InChIKeyGGOCXRAIHDBOOJ-WTLBCPTCSA-N
MW771.86 g/mol
LogP0.47
Rot. Bonds

About (1S,2S,6R,10R,14S,15S,19R,23R,27S,28S,32R,36R)-4,4,12,12,17,17,25,25,30,30,38,38-dodecamethyl-3,5,11,13,16,18,24,26,29,31,37,39-dodecaoxa-8,21,34-triazaheptacyclo[34.3.0.02,6.010,14.015,19.023,27.028,32]nonatriacontane-7,20,33-trione

(1S,2S,6R,10R,14S,15S,19R,23R,27S,28S,32R,36R)-4,4,12,12,17,17,25,25,30,30,38,38-dodecamethyl-3,5,11,13,16,18,24,26,29,31,37,39-dodecaoxa-8,21,34-triazaheptacyclo[34.3.0.02,6.010,14.015,19.023,27.028,32]nonatriacontane-7,20,33-trione (PubChem CID 101272718) has the molecular formula C36H57N3O15 and a molecular weight of 771.86 g/mol. Its IUPAC name is (1S,2S,6R,10R,14S,15S,19R,23R,27S,28S,32R,36R)-4,4,12,12,17,17,25,25,30,30,38,38-dodecamethyl-3,5,11,13,16,18,24,26,29,31,37,39-dodecaoxa-8,21,34-triazaheptacyclo[34.3.0.02,6.010,14.015,19.023,27.028,32]nonatriacontane-7,20,33-trione.

Molecular Properties

Compound Name(1S,2S,6R,10R,14S,15S,19R,23R,27S,28S,32R,36R)-4,4,12,12,17,17,25,25,30,30,38,38-dodecamethyl-3,5,11,13,16,18,24,26,29,31,37,39-dodecaoxa-8,21,34-triazaheptacyclo[34.3.0.02,6.010,14.015,19.023,27.028,32]nonatriacontane-7,20,33-trione
PubChem CID101272718
Molecular FormulaC36H57N3O15
Molecular Weight771.86 g/mol
Exact Mass771.38
IUPAC Name(1S,2S,6R,10R,14S,15S,19R,23R,27S,28S,32R,36R)-4,4,12,12,17,17,25,25,30,30,38,38-dodecamethyl-3,5,11,13,16,18,24,26,29,31,37,39-dodecaoxa-8,21,34-triazaheptacyclo[34.3.0.02,6.010,14.015,19.023,27.028,32]nonatriacontane-7,20,33-trione
SMILESCC1(C)O[C@@H]2[C@@H]3OC(C)(C)O[C@H]3C(=O)NC[C@H]3OC(C)(C)O[C@@H]3[C@@H]3OC(C)(C)O[C@H]3C(=O)NC[C@H]3OC(C)(C)O[C@@H]3[C@@H]3OC(C)(C)O[C@H]3C(=O)NC[C@H]2O1
InChIInChI=1S/C36H57N3O15/c1-31(2)43-16-13-37-29(41)26-23(50-35(9,10)53-26)20-18(45-33(5,6)47-20)15-39-30(42)27-24(51-36(11,12)54-27)21-17(44-32(3,4)48-21)14-38-28(40)25-22(19(16)46-31)49-34(7,8)52-25/h16-27H,13-15H2,1-12H3,(H,37,41)(H,38,40)(H,39,42)/t16-,17-,18-,19+,20+,21+,22+,23+,24+,25-,26-,27-/m1/s1
InChIKeyGGOCXRAIHDBOOJ-WTLBCPTCSA-N
XLogP0.47
TPSA198.06 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.86
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze (1S,2S,6R,10R,14S,15S,19R,23R,27S,28S,32R,36R)-4,4,12,12,17,17,25,25,30,30,38,38-dodecamethyl-3,5,11,13,16,18,24,26,29,31,37,39-dodecaoxa-8,21,34-triazaheptacyclo[34.3.0.02,6.010,14.015,19.023,27.028,32]nonatriacontane-7,20,33-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,10R,14S,15S,19R,23R,27S,28S,32R,36R)-4,4,12,12,17,17,25,25,30,30,38,38-dodecamethyl-3,5,11,13,16,18,24,26,29,31,37,39-dodecaoxa-8,21,34-triazaheptacyclo[34.3.0.02,6.010,14.015,19.023,27.028,32]nonatriacontane-7,20,33-trione?
The IUPAC name of (1S,2S,6R,10R,14S,15S,19R,23R,27S,28S,32R,36R)-4,4,12,12,17,17,25,25,30,30,38,38-dodecamethyl-3,5,11,13,16,18,24,26,29,31,37,39-dodecaoxa-8,21,34-triazaheptacyclo[34.3.0.02,6.010,14.015,19.023,27.028,32]nonatriacontane-7,20,33-trione (CID 101272718) is (1S,2S,6R,10R,14S,15S,19R,23R,27S,28S,32R,36R)-4,4,12,12,17,17,25,25,30,30,38,38-dodecamethyl-3,5,11,13,16,18,24,26,29,31,37,39-dodecaoxa-8,21,34-triazaheptacyclo[34.3.0.02,6.010,14.015,19.023,27.028,32]nonatriacontane-7,20,33-trione.
What is the SMILES notation for (1S,2S,6R,10R,14S,15S,19R,23R,27S,28S,32R,36R)-4,4,12,12,17,17,25,25,30,30,38,38-dodecamethyl-3,5,11,13,16,18,24,26,29,31,37,39-dodecaoxa-8,21,34-triazaheptacyclo[34.3.0.02,6.010,14.015,19.023,27.028,32]nonatriacontane-7,20,33-trione?
The canonical SMILES for (1S,2S,6R,10R,14S,15S,19R,23R,27S,28S,32R,36R)-4,4,12,12,17,17,25,25,30,30,38,38-dodecamethyl-3,5,11,13,16,18,24,26,29,31,37,39-dodecaoxa-8,21,34-triazaheptacyclo[34.3.0.02,6.010,14.015,19.023,27.028,32]nonatriacontane-7,20,33-trione is CC1(C)O[C@@H]2[C@@H]3OC(C)(C)O[C@H]3C(=O)NC[C@H]3OC(C)(C)O[C@@H]3[C@@H]3OC(C)(C)O[C@H]3C(=O)NC[C@H]3OC(C)(C)O[C@@H]3[C@@H]3OC(C)(C)O[C@H]3C(=O)NC[C@H]2O1.
What is the InChIKey of (1S,2S,6R,10R,14S,15S,19R,23R,27S,28S,32R,36R)-4,4,12,12,17,17,25,25,30,30,38,38-dodecamethyl-3,5,11,13,16,18,24,26,29,31,37,39-dodecaoxa-8,21,34-triazaheptacyclo[34.3.0.02,6.010,14.015,19.023,27.028,32]nonatriacontane-7,20,33-trione?
The InChIKey is GGOCXRAIHDBOOJ-WTLBCPTCSA-N. The full InChI is InChI=1S/C36H57N3O15/c1-31(2)43-16-13-37-29(41)26-23(50-35(9,10)53-26)20-18(45-33(5,6)47-20)15-39-30(42)27-24(51-36(11,12)54-27)21-17(44-32(3,4)48-21)14-38-28(40)25-22(19(16)46-31)49-34(7,8)52-25/h16-27H,13-15H2,1-12H3,(H,37,41)(H,38,40)(H,39,42)/t16-,17-,18-,19+,20+,21+,22+,23+,24+,25-,26-,27-/m1/s1.
What are the key properties of (1S,2S,6R,10R,14S,15S,19R,23R,27S,28S,32R,36R)-4,4,12,12,17,17,25,25,30,30,38,38-dodecamethyl-3,5,11,13,16,18,24,26,29,31,37,39-dodecaoxa-8,21,34-triazaheptacyclo[34.3.0.02,6.010,14.015,19.023,27.028,32]nonatriacontane-7,20,33-trione?
(1S,2S,6R,10R,14S,15S,19R,23R,27S,28S,32R,36R)-4,4,12,12,17,17,25,25,30,30,38,38-dodecamethyl-3,5,11,13,16,18,24,26,29,31,37,39-dodecaoxa-8,21,34-triazaheptacyclo[34.3.0.02,6.010,14.015,19.023,27.028,32]nonatriacontane-7,20,33-trione has a molecular weight of 771.86 g/mol, XLogP of 0.47, 0 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,10R,14S,15S,19R,23R,27S,28S,32R,36R)-4,4,12,12,17,17,25,25,30,30,38,38-dodecamethyl-3,5,11,13,16,18,24,26,29,31,37,39-dodecaoxa-8,21,34-triazaheptacyclo[34.3.0.02,6.010,14.015,19.023,27.028,32]nonatriacontane-7,20,33-trione is sourced from PubChem (CID 101272718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).