(6S,7S,13S)-20-[5-[(8R,9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-8-yl]-2-propan-2-yl-3-pyridinyl]-7-amino-21-ethyl-6,17,17-trimethyl-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaene-8,14-dione

C43H57N7O4S — CID 165103274

About (6S,7S,13S)-20-[5-[(8R,9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-8-yl]-2-propan-2-yl-3-pyridinyl]-7-amino-21-ethyl-6,17,17-trimethyl-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaene-8,14-dione

(6S,7S,13S)-20-[5-[(8R,9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-8-yl]-2-propan-2-yl-3-pyridinyl]-7-amino-21-ethyl-6,17,17-trimethyl-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaene-8,14-dione (PubChem CID 165103274) has the molecular formula C43H57N7O4S and a molecular weight of 768.04 g/mol. Its IUPAC name is (6S,7S,13S)-20-[5-[(8R,9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-8-yl]-2-propan-2-yl-3-pyridinyl]-7-amino-21-ethyl-6,17,17-trimethyl-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaene-8,14-dione.

Molecular Properties

• Compound Name: (6S,7S,13S)-20-[5-[(8R,9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-8-yl]-2-propan-2-yl-3-pyridinyl]-7-amino-21-ethyl-6,17,17-trimethyl-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaene-8,14-dione
• PubChem CID: 165103274
• Molecular Formula: C43H57N7O4S
• Molecular Weight: 768.04 g/mol
• Exact Mass: 767.42
• IUPAC Name: (6S,7S,13S)-20-[5-[(8R,9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-8-yl]-2-propan-2-yl-3-pyridinyl]-7-amino-21-ethyl-6,17,17-trimethyl-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaene-8,14-dione
• SMILES: CCn1c(-c2cc([C@@H]3CCN4CCOC[C@@H]4C3)cnc2C(C)C)c2c3cc(ccc31)-c1csc(n1)[C@@H](C)[C@H](N)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C43H57N7O4S/c1-7-49-36-11-10-28-18-31(36)33(39(49)32-19-29(21-45-38(32)25(2)3)27-12-14-48-15-16-53-22-30(48)17-27)20-43(5,6)24-54-42(52)34-9-8-13-50(47-34)41(51)37(44)26(4)40-46-35(28)23-55-40/h10-11,18-19,21,23,25-27,30,34,37,47H,7-9,12-17,20,22,24,44H2,1-6H3/t26-,27+,30-,34-,37-/m0/s1
• InChIKey: ZFAJXRYVCBIFCR-UUELHOFJSA-N
• XLogP: 6.60
• TPSA: 127.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	768.04
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (6S,7S,13S)-20-[5-[(8R,9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-8-yl]-2-propan-2-yl-3-pyridinyl]-7-amino-21-ethyl-6,17,17-trimethyl-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaene-8,14-dione?

The IUPAC name of (6S,7S,13S)-20-[5-[(8R,9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-8-yl]-2-propan-2-yl-3-pyridinyl]-7-amino-21-ethyl-6,17,17-trimethyl-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaene-8,14-dione (CID 165103274) is (6S,7S,13S)-20-[5-[(8R,9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-8-yl]-2-propan-2-yl-3-pyridinyl]-7-amino-21-ethyl-6,17,17-trimethyl-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaene-8,14-dione.

What is the SMILES notation for (6S,7S,13S)-20-[5-[(8R,9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-8-yl]-2-propan-2-yl-3-pyridinyl]-7-amino-21-ethyl-6,17,17-trimethyl-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaene-8,14-dione?

The canonical SMILES for (6S,7S,13S)-20-[5-[(8R,9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-8-yl]-2-propan-2-yl-3-pyridinyl]-7-amino-21-ethyl-6,17,17-trimethyl-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaene-8,14-dione is CCn1c(-c2cc([C@@H]3CCN4CCOC[C@@H]4C3)cnc2C(C)C)c2c3cc(ccc31)-c1csc(n1)[C@@H](C)[C@H](N)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of (6S,7S,13S)-20-[5-[(8R,9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-8-yl]-2-propan-2-yl-3-pyridinyl]-7-amino-21-ethyl-6,17,17-trimethyl-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaene-8,14-dione?

The InChIKey is ZFAJXRYVCBIFCR-UUELHOFJSA-N. The full InChI is InChI=1S/C43H57N7O4S/c1-7-49-36-11-10-28-18-31(36)33(39(49)32-19-29(21-45-38(32)25(2)3)27-12-14-48-15-16-53-22-30(48)17-27)20-43(5,6)24-54-42(52)34-9-8-13-50(47-34)41(51)37(44)26(4)40-46-35(28)23-55-40/h10-11,18-19,21,23,25-27,30,34,37,47H,7-9,12-17,20,22,24,44H2,1-6H3/t26-,27+,30-,34-,37-/m0/s1.

What are the key properties of (6S,7S,13S)-20-[5-[(8R,9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-8-yl]-2-propan-2-yl-3-pyridinyl]-7-amino-21-ethyl-6,17,17-trimethyl-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaene-8,14-dione?

(6S,7S,13S)-20-[5-[(8R,9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-8-yl]-2-propan-2-yl-3-pyridinyl]-7-amino-21-ethyl-6,17,17-trimethyl-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaene-8,14-dione has a molecular weight of 768.04 g/mol, XLogP of 6.60, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7S,13S)-20-[5-[(8R,9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-8-yl]-2-propan-2-yl-3-pyridinyl]-7-amino-21-ethyl-6,17,17-trimethyl-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaene-8,14-dione is sourced from PubChem (CID 165103274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).