(1R,2R,10R,11R,13R,14R,17S,18R,19R)-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(8),5-diene-11,19-diol

C31H50N2O3 — CID 155549721

IUPAC(1R,2R,10R,11R,13R,14R,17S,18R,19R)-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(8),5-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)Cc5cn[nH]c5C(C)(C)[C@@H]4[C@H](O)C[C@]23C)O1
InChIInChI=1S/C31H50N2O3/c1-26(2)11-9-12-31(8,36-26)19-10-13-29(6)23(19)20(34)14-22-28(5)15-18-17-32-33-25(18)27(3,4)24(28)21(35)16-30(22,29)7/h17,19-24,34-35H,9-16H2,1-8H3,(H,32,33)/t19-,20+,21+,22+,23-,24-,28+,29+,30+,31+/m0/s1
InChIKeyXUPFIGDCQDEIHX-MQNKOVBNSA-N
MW498.75 g/mol
LogP5.79
Rot. Bonds1

About (1R,2R,10R,11R,13R,14R,17S,18R,19R)-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(8),5-diene-11,19-diol

(1R,2R,10R,11R,13R,14R,17S,18R,19R)-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(8),5-diene-11,19-diol (PubChem CID 155549721) has the molecular formula C31H50N2O3 and a molecular weight of 498.75 g/mol. Its IUPAC name is (1R,2R,10R,11R,13R,14R,17S,18R,19R)-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(8),5-diene-11,19-diol.

Molecular Properties

Compound Name(1R,2R,10R,11R,13R,14R,17S,18R,19R)-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(8),5-diene-11,19-diol
PubChem CID155549721
Molecular FormulaC31H50N2O3
Molecular Weight498.75 g/mol
Exact Mass498.38
IUPAC Name(1R,2R,10R,11R,13R,14R,17S,18R,19R)-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(8),5-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)Cc5cn[nH]c5C(C)(C)[C@@H]4[C@H](O)C[C@]23C)O1
InChIInChI=1S/C31H50N2O3/c1-26(2)11-9-12-31(8,36-26)19-10-13-29(6)23(19)20(34)14-22-28(5)15-18-17-32-33-25(18)27(3,4)24(28)21(35)16-30(22,29)7/h17,19-24,34-35H,9-16H2,1-8H3,(H,32,33)/t19-,20+,21+,22+,23-,24-,28+,29+,30+,31+/m0/s1
InChIKeyXUPFIGDCQDEIHX-MQNKOVBNSA-N
XLogP5.79
TPSA78.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.75
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1R,2R,10R,11R,13R,14R,17S,18R,19R)-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(8),5-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)-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(8),5-diene-11,19-diol?
The IUPAC name of (1R,2R,10R,11R,13R,14R,17S,18R,19R)-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(8),5-diene-11,19-diol (CID 155549721) is (1R,2R,10R,11R,13R,14R,17S,18R,19R)-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(8),5-diene-11,19-diol.
What is the SMILES notation for (1R,2R,10R,11R,13R,14R,17S,18R,19R)-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(8),5-diene-11,19-diol?
The canonical SMILES for (1R,2R,10R,11R,13R,14R,17S,18R,19R)-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(8),5-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)Cc5cn[nH]c5C(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)-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(8),5-diene-11,19-diol?
The InChIKey is XUPFIGDCQDEIHX-MQNKOVBNSA-N. The full InChI is InChI=1S/C31H50N2O3/c1-26(2)11-9-12-31(8,36-26)19-10-13-29(6)23(19)20(34)14-22-28(5)15-18-17-32-33-25(18)27(3,4)24(28)21(35)16-30(22,29)7/h17,19-24,34-35H,9-16H2,1-8H3,(H,32,33)/t19-,20+,21+,22+,23-,24-,28+,29+,30+,31+/m0/s1.
What are the key properties of (1R,2R,10R,11R,13R,14R,17S,18R,19R)-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(8),5-diene-11,19-diol?
(1R,2R,10R,11R,13R,14R,17S,18R,19R)-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(8),5-diene-11,19-diol has a molecular weight of 498.75 g/mol, XLogP of 5.79, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,10R,11R,13R,14R,17S,18R,19R)-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(8),5-diene-11,19-diol is sourced from PubChem (CID 155549721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).