(1R,2R,10R,13R,14R,17S,18R,19R)-19-hydroxy-2,9,9,13,14-pentamethyl-6-pyridin-3-yl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-5-thia-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),6-dien-11-one

C36H50N2O3S — CID 155518473

IUPAC(1R,2R,10R,13R,14R,17S,18R,19R)-19-hydroxy-2,9,9,13,14-pentamethyl-6-pyridin-3-yl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-5-thia-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),6-dien-11-one
SMILESCC1(C)CCC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)Cc5sc(-c6cccnc6)nc5C(C)(C)[C@@H]4C(=O)C[C@]23C)O1
InChIInChI=1S/C36H50N2O3S/c1-31(2)13-10-14-36(8,41-31)22-12-15-34(6)27(22)23(39)17-26-33(5)19-25-29(38-30(42-25)21-11-9-16-37-20-21)32(3,4)28(33)24(40)18-35(26,34)7/h9,11,16,20,22-23,26-28,39H,10,12-15,17-19H2,1-8H3/t22-,23+,26+,27-,28-,33+,34+,35+,36+/m0/s1
InChIKeyBVXOSVHKFVTEDC-YHYLJYEJSA-N
MW590.87 g/mol
LogP7.79
Rot. Bonds2

About (1R,2R,10R,13R,14R,17S,18R,19R)-19-hydroxy-2,9,9,13,14-pentamethyl-6-pyridin-3-yl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-5-thia-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),6-dien-11-one

(1R,2R,10R,13R,14R,17S,18R,19R)-19-hydroxy-2,9,9,13,14-pentamethyl-6-pyridin-3-yl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-5-thia-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),6-dien-11-one (PubChem CID 155518473) has the molecular formula C36H50N2O3S and a molecular weight of 590.87 g/mol. Its IUPAC name is (1R,2R,10R,13R,14R,17S,18R,19R)-19-hydroxy-2,9,9,13,14-pentamethyl-6-pyridin-3-yl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-5-thia-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),6-dien-11-one.

Molecular Properties

Compound Name(1R,2R,10R,13R,14R,17S,18R,19R)-19-hydroxy-2,9,9,13,14-pentamethyl-6-pyridin-3-yl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-5-thia-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),6-dien-11-one
PubChem CID155518473
Molecular FormulaC36H50N2O3S
Molecular Weight590.87 g/mol
Exact Mass590.35
IUPAC Name(1R,2R,10R,13R,14R,17S,18R,19R)-19-hydroxy-2,9,9,13,14-pentamethyl-6-pyridin-3-yl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-5-thia-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),6-dien-11-one
SMILESCC1(C)CCC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)Cc5sc(-c6cccnc6)nc5C(C)(C)[C@@H]4C(=O)C[C@]23C)O1
InChIInChI=1S/C36H50N2O3S/c1-31(2)13-10-14-36(8,41-31)22-12-15-34(6)27(22)23(39)17-26-33(5)19-25-29(38-30(42-25)21-11-9-16-37-20-21)32(3,4)28(33)24(40)18-35(26,34)7/h9,11,16,20,22-23,26-28,39H,10,12-15,17-19H2,1-8H3/t22-,23+,26+,27-,28-,33+,34+,35+,36+/m0/s1
InChIKeyBVXOSVHKFVTEDC-YHYLJYEJSA-N
XLogP7.79
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.87
LogP ≤ 57.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R,2R,10R,13R,14R,17S,18R,19R)-19-hydroxy-2,9,9,13,14-pentamethyl-6-pyridin-3-yl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-5-thia-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),6-dien-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,10R,13R,14R,17S,18R,19R)-19-hydroxy-2,9,9,13,14-pentamethyl-6-pyridin-3-yl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-5-thia-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),6-dien-11-one?
The IUPAC name of (1R,2R,10R,13R,14R,17S,18R,19R)-19-hydroxy-2,9,9,13,14-pentamethyl-6-pyridin-3-yl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-5-thia-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),6-dien-11-one (CID 155518473) is (1R,2R,10R,13R,14R,17S,18R,19R)-19-hydroxy-2,9,9,13,14-pentamethyl-6-pyridin-3-yl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-5-thia-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),6-dien-11-one.
What is the SMILES notation for (1R,2R,10R,13R,14R,17S,18R,19R)-19-hydroxy-2,9,9,13,14-pentamethyl-6-pyridin-3-yl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-5-thia-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),6-dien-11-one?
The canonical SMILES for (1R,2R,10R,13R,14R,17S,18R,19R)-19-hydroxy-2,9,9,13,14-pentamethyl-6-pyridin-3-yl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-5-thia-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),6-dien-11-one 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)Cc5sc(-c6cccnc6)nc5C(C)(C)[C@@H]4C(=O)C[C@]23C)O1.
What is the InChIKey of (1R,2R,10R,13R,14R,17S,18R,19R)-19-hydroxy-2,9,9,13,14-pentamethyl-6-pyridin-3-yl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-5-thia-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),6-dien-11-one?
The InChIKey is BVXOSVHKFVTEDC-YHYLJYEJSA-N. The full InChI is InChI=1S/C36H50N2O3S/c1-31(2)13-10-14-36(8,41-31)22-12-15-34(6)27(22)23(39)17-26-33(5)19-25-29(38-30(42-25)21-11-9-16-37-20-21)32(3,4)28(33)24(40)18-35(26,34)7/h9,11,16,20,22-23,26-28,39H,10,12-15,17-19H2,1-8H3/t22-,23+,26+,27-,28-,33+,34+,35+,36+/m0/s1.
What are the key properties of (1R,2R,10R,13R,14R,17S,18R,19R)-19-hydroxy-2,9,9,13,14-pentamethyl-6-pyridin-3-yl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-5-thia-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),6-dien-11-one?
(1R,2R,10R,13R,14R,17S,18R,19R)-19-hydroxy-2,9,9,13,14-pentamethyl-6-pyridin-3-yl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-5-thia-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),6-dien-11-one has a molecular weight of 590.87 g/mol, XLogP of 7.79, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,10R,13R,14R,17S,18R,19R)-19-hydroxy-2,9,9,13,14-pentamethyl-6-pyridin-3-yl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-5-thia-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),6-dien-11-one is sourced from PubChem (CID 155518473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).