(1R,3S,6R,7S,8R,10S,11S,14R,15S,20S)-8-hydroxy-6,10,15-trimethyl-7-[(1S)-1-(methylamino)ethyl]-18-propan-2-yl-17-thia-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one

C29H46N2O2S — CID 53305892

IUPAC(1R,3S,6R,7S,8R,10S,11S,14R,15S,20S)-8-hydroxy-6,10,15-trimethyl-7-[(1S)-1-(methylamino)ethyl]-18-propan-2-yl-17-thia-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one
SMILESCN[C@@H](C)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@]5(C)CSC(C(C)C)=N[C@H]5CC[C@@]45C[C@]35C(=O)C[C@]12C
InChIInChI=1S/C29H46N2O2S/c1-16(2)24-31-21-10-11-28-14-29(28)20(9-8-19(28)25(21,4)15-34-24)26(5)12-18(32)23(17(3)30-7)27(26,6)13-22(29)33/h16-21,23,30,32H,8-15H2,1-7H3/t17-,18+,19-,20-,21-,23-,25-,26-,27+,28+,29+/m0/s1
InChIKeyXMAZYYDJYBXRBC-GTRXGYECSA-N
MW486.77 g/mol
LogP5.33
Rot. Bonds3

About (1R,3S,6R,7S,8R,10S,11S,14R,15S,20S)-8-hydroxy-6,10,15-trimethyl-7-[(1S)-1-(methylamino)ethyl]-18-propan-2-yl-17-thia-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one

(1R,3S,6R,7S,8R,10S,11S,14R,15S,20S)-8-hydroxy-6,10,15-trimethyl-7-[(1S)-1-(methylamino)ethyl]-18-propan-2-yl-17-thia-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one (PubChem CID 53305892) has the molecular formula C29H46N2O2S and a molecular weight of 486.77 g/mol. Its IUPAC name is (1R,3S,6R,7S,8R,10S,11S,14R,15S,20S)-8-hydroxy-6,10,15-trimethyl-7-[(1S)-1-(methylamino)ethyl]-18-propan-2-yl-17-thia-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one.

Molecular Properties

Compound Name(1R,3S,6R,7S,8R,10S,11S,14R,15S,20S)-8-hydroxy-6,10,15-trimethyl-7-[(1S)-1-(methylamino)ethyl]-18-propan-2-yl-17-thia-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one
PubChem CID53305892
Molecular FormulaC29H46N2O2S
Molecular Weight486.77 g/mol
Exact Mass486.33
IUPAC Name(1R,3S,6R,7S,8R,10S,11S,14R,15S,20S)-8-hydroxy-6,10,15-trimethyl-7-[(1S)-1-(methylamino)ethyl]-18-propan-2-yl-17-thia-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one
SMILESCN[C@@H](C)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@]5(C)CSC(C(C)C)=N[C@H]5CC[C@@]45C[C@]35C(=O)C[C@]12C
InChIInChI=1S/C29H46N2O2S/c1-16(2)24-31-21-10-11-28-14-29(28)20(9-8-19(28)25(21,4)15-34-24)26(5)12-18(32)23(17(3)30-7)27(26,6)13-22(29)33/h16-21,23,30,32H,8-15H2,1-7H3/t17-,18+,19-,20-,21-,23-,25-,26-,27+,28+,29+/m0/s1
InChIKeyXMAZYYDJYBXRBC-GTRXGYECSA-N
XLogP5.33
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.77
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,3S,6R,7S,8R,10S,11S,14R,15S,20S)-8-hydroxy-6,10,15-trimethyl-7-[(1S)-1-(methylamino)ethyl]-18-propan-2-yl-17-thia-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,6R,7S,8R,10S,11S,14R,15S,20S)-8-hydroxy-6,10,15-trimethyl-7-[(1S)-1-(methylamino)ethyl]-18-propan-2-yl-17-thia-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one?
The IUPAC name of (1R,3S,6R,7S,8R,10S,11S,14R,15S,20S)-8-hydroxy-6,10,15-trimethyl-7-[(1S)-1-(methylamino)ethyl]-18-propan-2-yl-17-thia-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one (CID 53305892) is (1R,3S,6R,7S,8R,10S,11S,14R,15S,20S)-8-hydroxy-6,10,15-trimethyl-7-[(1S)-1-(methylamino)ethyl]-18-propan-2-yl-17-thia-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one.
What is the SMILES notation for (1R,3S,6R,7S,8R,10S,11S,14R,15S,20S)-8-hydroxy-6,10,15-trimethyl-7-[(1S)-1-(methylamino)ethyl]-18-propan-2-yl-17-thia-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one?
The canonical SMILES for (1R,3S,6R,7S,8R,10S,11S,14R,15S,20S)-8-hydroxy-6,10,15-trimethyl-7-[(1S)-1-(methylamino)ethyl]-18-propan-2-yl-17-thia-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one is CN[C@@H](C)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@]5(C)CSC(C(C)C)=N[C@H]5CC[C@@]45C[C@]35C(=O)C[C@]12C.
What is the InChIKey of (1R,3S,6R,7S,8R,10S,11S,14R,15S,20S)-8-hydroxy-6,10,15-trimethyl-7-[(1S)-1-(methylamino)ethyl]-18-propan-2-yl-17-thia-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one?
The InChIKey is XMAZYYDJYBXRBC-GTRXGYECSA-N. The full InChI is InChI=1S/C29H46N2O2S/c1-16(2)24-31-21-10-11-28-14-29(28)20(9-8-19(28)25(21,4)15-34-24)26(5)12-18(32)23(17(3)30-7)27(26,6)13-22(29)33/h16-21,23,30,32H,8-15H2,1-7H3/t17-,18+,19-,20-,21-,23-,25-,26-,27+,28+,29+/m0/s1.
What are the key properties of (1R,3S,6R,7S,8R,10S,11S,14R,15S,20S)-8-hydroxy-6,10,15-trimethyl-7-[(1S)-1-(methylamino)ethyl]-18-propan-2-yl-17-thia-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one?
(1R,3S,6R,7S,8R,10S,11S,14R,15S,20S)-8-hydroxy-6,10,15-trimethyl-7-[(1S)-1-(methylamino)ethyl]-18-propan-2-yl-17-thia-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one has a molecular weight of 486.77 g/mol, XLogP of 5.33, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,6R,7S,8R,10S,11S,14R,15S,20S)-8-hydroxy-6,10,15-trimethyl-7-[(1S)-1-(methylamino)ethyl]-18-propan-2-yl-17-thia-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one is sourced from PubChem (CID 53305892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).