(1R,2R,10R,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-dien-19-ol

C31H50N2O2 — CID 155561604

IUPAC(1R,2R,10R,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-dien-19-ol
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]4CC[C@]23C)O1
InChIInChI=1S/C31H50N2O2/c1-26(2)12-9-13-31(8,35-26)20-10-14-30(7)24(20)21(34)16-23-28(5)17-19-18-32-33-25(19)27(3,4)22(28)11-15-29(23,30)6/h18,20-24,34H,9-17H2,1-8H3,(H,32,33)/t20-,21+,22-,23+,24-,28-,29+,30+,31+/m0/s1
InChIKeyHKYOUQDPYNJOOO-OSRQYFBDSA-N
MW482.75 g/mol
LogP6.82
Rot. Bonds1

About (1R,2R,10R,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-dien-19-ol

(1R,2R,10R,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-dien-19-ol (PubChem CID 155561604) has the molecular formula C31H50N2O2 and a molecular weight of 482.75 g/mol. Its IUPAC name is (1R,2R,10R,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-dien-19-ol.

Molecular Properties

Compound Name(1R,2R,10R,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-dien-19-ol
PubChem CID155561604
Molecular FormulaC31H50N2O2
Molecular Weight482.75 g/mol
Exact Mass482.39
IUPAC Name(1R,2R,10R,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-dien-19-ol
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]4CC[C@]23C)O1
InChIInChI=1S/C31H50N2O2/c1-26(2)12-9-13-31(8,35-26)20-10-14-30(7)24(20)21(34)16-23-28(5)17-19-18-32-33-25(19)27(3,4)22(28)11-15-29(23,30)6/h18,20-24,34H,9-17H2,1-8H3,(H,32,33)/t20-,21+,22-,23+,24-,28-,29+,30+,31+/m0/s1
InChIKeyHKYOUQDPYNJOOO-OSRQYFBDSA-N
XLogP6.82
TPSA58.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.75
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1R,2R,10R,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-dien-19-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,10R,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-dien-19-ol?
The IUPAC name of (1R,2R,10R,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-dien-19-ol (CID 155561604) is (1R,2R,10R,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-dien-19-ol.
What is the SMILES notation for (1R,2R,10R,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-dien-19-ol?
The canonical SMILES for (1R,2R,10R,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-dien-19-ol 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]4CC[C@]23C)O1.
What is the InChIKey of (1R,2R,10R,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-dien-19-ol?
The InChIKey is HKYOUQDPYNJOOO-OSRQYFBDSA-N. The full InChI is InChI=1S/C31H50N2O2/c1-26(2)12-9-13-31(8,35-26)20-10-14-30(7)24(20)21(34)16-23-28(5)17-19-18-32-33-25(19)27(3,4)22(28)11-15-29(23,30)6/h18,20-24,34H,9-17H2,1-8H3,(H,32,33)/t20-,21+,22-,23+,24-,28-,29+,30+,31+/m0/s1.
What are the key properties of (1R,2R,10R,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-dien-19-ol?
(1R,2R,10R,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-dien-19-ol has a molecular weight of 482.75 g/mol, XLogP of 6.82, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,10R,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-dien-19-ol is sourced from PubChem (CID 155561604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).