N-[(1R,2R,10R,13R,14R,17S,18R,19R)-19-hydroxy-2,9,9,13,14-pentamethyl-11-oxo-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-6-yl]acetamide

C33H50N2O4S — CID 155510875

IUPACN-[(1R,2R,10R,13R,14R,17S,18R,19R)-19-hydroxy-2,9,9,13,14-pentamethyl-11-oxo-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-6-yl]acetamide
SMILESCC(=O)Nc1nc2c(s1)C[C@]1(C)[C@H]3C[C@@H](O)[C@@H]4[C@@H]([C@@]5(C)CCCC(C)(C)O5)CC[C@@]4(C)[C@]3(C)CC(=O)[C@H]1C2(C)C
InChIInChI=1S/C33H50N2O4S/c1-18(36)34-27-35-26-22(40-27)17-30(6)23-15-20(37)24-19(33(9)13-10-12-28(2,3)39-33)11-14-31(24,7)32(23,8)16-21(38)25(30)29(26,4)5/h19-20,23-25,37H,10-17H2,1-9H3,(H,34,35,36)/t19-,20+,23+,24-,25-,30+,31+,32+,33+/m0/s1
InChIKeyULBDQVFZIMZXCU-VHWUZKTBSA-N
MW570.84 g/mol
LogP6.69
Rot. Bonds2

About N-[(1R,2R,10R,13R,14R,17S,18R,19R)-19-hydroxy-2,9,9,13,14-pentamethyl-11-oxo-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-6-yl]acetamide

N-[(1R,2R,10R,13R,14R,17S,18R,19R)-19-hydroxy-2,9,9,13,14-pentamethyl-11-oxo-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-6-yl]acetamide (PubChem CID 155510875) has the molecular formula C33H50N2O4S and a molecular weight of 570.84 g/mol. Its IUPAC name is N-[(1R,2R,10R,13R,14R,17S,18R,19R)-19-hydroxy-2,9,9,13,14-pentamethyl-11-oxo-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-6-yl]acetamide.

Molecular Properties

Compound NameN-[(1R,2R,10R,13R,14R,17S,18R,19R)-19-hydroxy-2,9,9,13,14-pentamethyl-11-oxo-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-6-yl]acetamide
PubChem CID155510875
Molecular FormulaC33H50N2O4S
Molecular Weight570.84 g/mol
Exact Mass570.35
IUPAC NameN-[(1R,2R,10R,13R,14R,17S,18R,19R)-19-hydroxy-2,9,9,13,14-pentamethyl-11-oxo-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-6-yl]acetamide
SMILESCC(=O)Nc1nc2c(s1)C[C@]1(C)[C@H]3C[C@@H](O)[C@@H]4[C@@H]([C@@]5(C)CCCC(C)(C)O5)CC[C@@]4(C)[C@]3(C)CC(=O)[C@H]1C2(C)C
InChIInChI=1S/C33H50N2O4S/c1-18(36)34-27-35-26-22(40-27)17-30(6)23-15-20(37)24-19(33(9)13-10-12-28(2,3)39-33)11-14-31(24,7)32(23,8)16-21(38)25(30)29(26,4)5/h19-20,23-25,37H,10-17H2,1-9H3,(H,34,35,36)/t19-,20+,23+,24-,25-,30+,31+,32+,33+/m0/s1
InChIKeyULBDQVFZIMZXCU-VHWUZKTBSA-N
XLogP6.69
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.84
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(1R,2R,10R,13R,14R,17S,18R,19R)-19-hydroxy-2,9,9,13,14-pentamethyl-11-oxo-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-6-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,10R,13R,14R,17S,18R,19R)-19-hydroxy-2,9,9,13,14-pentamethyl-11-oxo-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-6-yl]acetamide?
The IUPAC name of N-[(1R,2R,10R,13R,14R,17S,18R,19R)-19-hydroxy-2,9,9,13,14-pentamethyl-11-oxo-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-6-yl]acetamide (CID 155510875) is N-[(1R,2R,10R,13R,14R,17S,18R,19R)-19-hydroxy-2,9,9,13,14-pentamethyl-11-oxo-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-6-yl]acetamide.
What is the SMILES notation for N-[(1R,2R,10R,13R,14R,17S,18R,19R)-19-hydroxy-2,9,9,13,14-pentamethyl-11-oxo-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-6-yl]acetamide?
The canonical SMILES for N-[(1R,2R,10R,13R,14R,17S,18R,19R)-19-hydroxy-2,9,9,13,14-pentamethyl-11-oxo-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-6-yl]acetamide is CC(=O)Nc1nc2c(s1)C[C@]1(C)[C@H]3C[C@@H](O)[C@@H]4[C@@H]([C@@]5(C)CCCC(C)(C)O5)CC[C@@]4(C)[C@]3(C)CC(=O)[C@H]1C2(C)C.
What is the InChIKey of N-[(1R,2R,10R,13R,14R,17S,18R,19R)-19-hydroxy-2,9,9,13,14-pentamethyl-11-oxo-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-6-yl]acetamide?
The InChIKey is ULBDQVFZIMZXCU-VHWUZKTBSA-N. The full InChI is InChI=1S/C33H50N2O4S/c1-18(36)34-27-35-26-22(40-27)17-30(6)23-15-20(37)24-19(33(9)13-10-12-28(2,3)39-33)11-14-31(24,7)32(23,8)16-21(38)25(30)29(26,4)5/h19-20,23-25,37H,10-17H2,1-9H3,(H,34,35,36)/t19-,20+,23+,24-,25-,30+,31+,32+,33+/m0/s1.
What are the key properties of N-[(1R,2R,10R,13R,14R,17S,18R,19R)-19-hydroxy-2,9,9,13,14-pentamethyl-11-oxo-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-6-yl]acetamide?
N-[(1R,2R,10R,13R,14R,17S,18R,19R)-19-hydroxy-2,9,9,13,14-pentamethyl-11-oxo-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-6-yl]acetamide has a molecular weight of 570.84 g/mol, XLogP of 6.69, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,10R,13R,14R,17S,18R,19R)-19-hydroxy-2,9,9,13,14-pentamethyl-11-oxo-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-6-yl]acetamide is sourced from PubChem (CID 155510875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).