(1R,2R,10R,11R,13R,14R,17S,18R,19R)-5-(hydroxymethyl)-2,9,9,13,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7-diene-11,19-diol

C32H52N2O4 — CID 155569232

IUPAC(1R,2R,10R,11R,13R,14R,17S,18R,19R)-5-(hydroxymethyl)-2,9,9,13,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7-diene-11,19-diol
SMILESCC1(C)CCC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)Cc5c(n[nH]c5CO)C(C)(C)[C@@H]4[C@H](O)C[C@]23C)O1
InChIInChI=1S/C32H52N2O4/c1-27(2)11-9-12-32(8,38-27)19-10-13-30(6)24(19)21(36)14-23-29(5)15-18-20(17-35)33-34-26(18)28(3,4)25(29)22(37)16-31(23,30)7/h19,21-25,35-37H,9-17H2,1-8H3,(H,33,34)/t19-,21+,22+,23+,24-,25-,29+,30+,31+,32+/m0/s1
InChIKeyBXEVKADLUATCLJ-IOBDQWSTSA-N
MW528.78 g/mol
LogP5.28
Rot. Bonds2

About (1R,2R,10R,11R,13R,14R,17S,18R,19R)-5-(hydroxymethyl)-2,9,9,13,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7-diene-11,19-diol

(1R,2R,10R,11R,13R,14R,17S,18R,19R)-5-(hydroxymethyl)-2,9,9,13,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7-diene-11,19-diol (PubChem CID 155569232) has the molecular formula C32H52N2O4 and a molecular weight of 528.78 g/mol. Its IUPAC name is (1R,2R,10R,11R,13R,14R,17S,18R,19R)-5-(hydroxymethyl)-2,9,9,13,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7-diene-11,19-diol.

Molecular Properties

Compound Name(1R,2R,10R,11R,13R,14R,17S,18R,19R)-5-(hydroxymethyl)-2,9,9,13,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7-diene-11,19-diol
PubChem CID155569232
Molecular FormulaC32H52N2O4
Molecular Weight528.78 g/mol
Exact Mass528.39
IUPAC Name(1R,2R,10R,11R,13R,14R,17S,18R,19R)-5-(hydroxymethyl)-2,9,9,13,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7-diene-11,19-diol
SMILESCC1(C)CCC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)Cc5c(n[nH]c5CO)C(C)(C)[C@@H]4[C@H](O)C[C@]23C)O1
InChIInChI=1S/C32H52N2O4/c1-27(2)11-9-12-32(8,38-27)19-10-13-30(6)24(19)21(36)14-23-29(5)15-18-20(17-35)33-34-26(18)28(3,4)25(29)22(37)16-31(23,30)7/h19,21-25,35-37H,9-17H2,1-8H3,(H,33,34)/t19-,21+,22+,23+,24-,25-,29+,30+,31+,32+/m0/s1
InChIKeyBXEVKADLUATCLJ-IOBDQWSTSA-N
XLogP5.28
TPSA98.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.78
LogP ≤ 55.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (1R,2R,10R,11R,13R,14R,17S,18R,19R)-5-(hydroxymethyl)-2,9,9,13,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7-diene-11,19-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,10R,11R,13R,14R,17S,18R,19R)-5-(hydroxymethyl)-2,9,9,13,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7-diene-11,19-diol?
The IUPAC name of (1R,2R,10R,11R,13R,14R,17S,18R,19R)-5-(hydroxymethyl)-2,9,9,13,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7-diene-11,19-diol (CID 155569232) is (1R,2R,10R,11R,13R,14R,17S,18R,19R)-5-(hydroxymethyl)-2,9,9,13,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7-diene-11,19-diol.
What is the SMILES notation for (1R,2R,10R,11R,13R,14R,17S,18R,19R)-5-(hydroxymethyl)-2,9,9,13,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7-diene-11,19-diol?
The canonical SMILES for (1R,2R,10R,11R,13R,14R,17S,18R,19R)-5-(hydroxymethyl)-2,9,9,13,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7-diene-11,19-diol is CC1(C)CCC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)Cc5c(n[nH]c5CO)C(C)(C)[C@@H]4[C@H](O)C[C@]23C)O1.
What is the InChIKey of (1R,2R,10R,11R,13R,14R,17S,18R,19R)-5-(hydroxymethyl)-2,9,9,13,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7-diene-11,19-diol?
The InChIKey is BXEVKADLUATCLJ-IOBDQWSTSA-N. The full InChI is InChI=1S/C32H52N2O4/c1-27(2)11-9-12-32(8,38-27)19-10-13-30(6)24(19)21(36)14-23-29(5)15-18-20(17-35)33-34-26(18)28(3,4)25(29)22(37)16-31(23,30)7/h19,21-25,35-37H,9-17H2,1-8H3,(H,33,34)/t19-,21+,22+,23+,24-,25-,29+,30+,31+,32+/m0/s1.
What are the key properties of (1R,2R,10R,11R,13R,14R,17S,18R,19R)-5-(hydroxymethyl)-2,9,9,13,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7-diene-11,19-diol?
(1R,2R,10R,11R,13R,14R,17S,18R,19R)-5-(hydroxymethyl)-2,9,9,13,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7-diene-11,19-diol has a molecular weight of 528.78 g/mol, XLogP of 5.28, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,10R,11R,13R,14R,17S,18R,19R)-5-(hydroxymethyl)-2,9,9,13,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7-diene-11,19-diol is sourced from PubChem (CID 155569232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).