(4S,11S,14S,17S)-14-[(1R)-1-hydroxyethyl]-4,11,17-tri(propan-2-yl)-6,19-dithia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,12,15-tetrone

C25H36N6O5S2 — CID 10951899

IUPAC(4S,11S,14S,17S)-14-[(1R)-1-hydroxyethyl]-4,11,17-tri(propan-2-yl)-6,19-dithia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,12,15-tetrone
SMILESCC(C)[C@@H]1NC(=O)c2csc(n2)[C@H](C(C)C)NC(=O)c2csc(n2)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIInChI=1S/C25H36N6O5S2/c1-10(2)16-22(35)31-19(13(7)32)23(36)30-18(12(5)6)25-27-15(9-38-25)21(34)29-17(11(3)4)24-26-14(8-37-24)20(33)28-16/h8-13,16-19,32H,1-7H3,(H,28,33)(H,29,34)(H,30,36)(H,31,35)/t13-,16+,17+,18+,19+/m1/s1
InChIKeyQYWGBWCDPYJCGC-RUZYHRDJSA-N
MW564.73 g/mol
LogP2.17
Rot. Bonds4

About (4S,11S,14S,17S)-14-[(1R)-1-hydroxyethyl]-4,11,17-tri(propan-2-yl)-6,19-dithia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,12,15-tetrone

(4S,11S,14S,17S)-14-[(1R)-1-hydroxyethyl]-4,11,17-tri(propan-2-yl)-6,19-dithia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,12,15-tetrone (PubChem CID 10951899) has the molecular formula C25H36N6O5S2 and a molecular weight of 564.73 g/mol. Its IUPAC name is (4S,11S,14S,17S)-14-[(1R)-1-hydroxyethyl]-4,11,17-tri(propan-2-yl)-6,19-dithia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,12,15-tetrone.

Molecular Properties

Compound Name(4S,11S,14S,17S)-14-[(1R)-1-hydroxyethyl]-4,11,17-tri(propan-2-yl)-6,19-dithia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,12,15-tetrone
PubChem CID10951899
Molecular FormulaC25H36N6O5S2
Molecular Weight564.73 g/mol
Exact Mass564.22
IUPAC Name(4S,11S,14S,17S)-14-[(1R)-1-hydroxyethyl]-4,11,17-tri(propan-2-yl)-6,19-dithia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,12,15-tetrone
SMILESCC(C)[C@@H]1NC(=O)c2csc(n2)[C@H](C(C)C)NC(=O)c2csc(n2)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIInChI=1S/C25H36N6O5S2/c1-10(2)16-22(35)31-19(13(7)32)23(36)30-18(12(5)6)25-27-15(9-38-25)21(34)29-17(11(3)4)24-26-14(8-37-24)20(33)28-16/h8-13,16-19,32H,1-7H3,(H,28,33)(H,29,34)(H,30,36)(H,31,35)/t13-,16+,17+,18+,19+/m1/s1
InChIKeyQYWGBWCDPYJCGC-RUZYHRDJSA-N
XLogP2.17
TPSA162.41 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.73
LogP ≤ 52.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (4S,11S,14S,17S)-14-[(1R)-1-hydroxyethyl]-4,11,17-tri(propan-2-yl)-6,19-dithia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,12,15-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,11S,14S,17S)-14-[(1R)-1-hydroxyethyl]-4,11,17-tri(propan-2-yl)-6,19-dithia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,12,15-tetrone?
The IUPAC name of (4S,11S,14S,17S)-14-[(1R)-1-hydroxyethyl]-4,11,17-tri(propan-2-yl)-6,19-dithia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,12,15-tetrone (CID 10951899) is (4S,11S,14S,17S)-14-[(1R)-1-hydroxyethyl]-4,11,17-tri(propan-2-yl)-6,19-dithia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,12,15-tetrone.
What is the SMILES notation for (4S,11S,14S,17S)-14-[(1R)-1-hydroxyethyl]-4,11,17-tri(propan-2-yl)-6,19-dithia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,12,15-tetrone?
The canonical SMILES for (4S,11S,14S,17S)-14-[(1R)-1-hydroxyethyl]-4,11,17-tri(propan-2-yl)-6,19-dithia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,12,15-tetrone is CC(C)[C@@H]1NC(=O)c2csc(n2)[C@H](C(C)C)NC(=O)c2csc(n2)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O.
What is the InChIKey of (4S,11S,14S,17S)-14-[(1R)-1-hydroxyethyl]-4,11,17-tri(propan-2-yl)-6,19-dithia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,12,15-tetrone?
The InChIKey is QYWGBWCDPYJCGC-RUZYHRDJSA-N. The full InChI is InChI=1S/C25H36N6O5S2/c1-10(2)16-22(35)31-19(13(7)32)23(36)30-18(12(5)6)25-27-15(9-38-25)21(34)29-17(11(3)4)24-26-14(8-37-24)20(33)28-16/h8-13,16-19,32H,1-7H3,(H,28,33)(H,29,34)(H,30,36)(H,31,35)/t13-,16+,17+,18+,19+/m1/s1.
What are the key properties of (4S,11S,14S,17S)-14-[(1R)-1-hydroxyethyl]-4,11,17-tri(propan-2-yl)-6,19-dithia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,12,15-tetrone?
(4S,11S,14S,17S)-14-[(1R)-1-hydroxyethyl]-4,11,17-tri(propan-2-yl)-6,19-dithia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,12,15-tetrone has a molecular weight of 564.73 g/mol, XLogP of 2.17, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,11S,14S,17S)-14-[(1R)-1-hydroxyethyl]-4,11,17-tri(propan-2-yl)-6,19-dithia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,12,15-tetrone is sourced from PubChem (CID 10951899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).