(1S,2S,3S,6S,7S,17E,19E,21R,22S)-6-amino-12-chloro-7,22-dihydroxy-13,21-dimethoxy-2,10,17-trimethyl-25-oxa-10,23-diazatetracyclo[20.3.1.111,15.03,6]heptacosa-11,13,15(27),17,19-pentaene-9,24-dione

C29H40ClN3O7 — CID 167077366

About (1S,2S,3S,6S,7S,17E,19E,21R,22S)-6-amino-12-chloro-7,22-dihydroxy-13,21-dimethoxy-2,10,17-trimethyl-25-oxa-10,23-diazatetracyclo[20.3.1.111,15.03,6]heptacosa-11,13,15(27),17,19-pentaene-9,24-dione

(1S,2S,3S,6S,7S,17E,19E,21R,22S)-6-amino-12-chloro-7,22-dihydroxy-13,21-dimethoxy-2,10,17-trimethyl-25-oxa-10,23-diazatetracyclo[20.3.1.111,15.03,6]heptacosa-11,13,15(27),17,19-pentaene-9,24-dione (PubChem CID 167077366) has the molecular formula C29H40ClN3O7 and a molecular weight of 578.11 g/mol. Its IUPAC name is (1S,2S,3S,6S,7S,17E,19E,21R,22S)-6-amino-12-chloro-7,22-dihydroxy-13,21-dimethoxy-2,10,17-trimethyl-25-oxa-10,23-diazatetracyclo[20.3.1.111,15.03,6]heptacosa-11,13,15(27),17,19-pentaene-9,24-dione.

Molecular Properties

• Compound Name: (1S,2S,3S,6S,7S,17E,19E,21R,22S)-6-amino-12-chloro-7,22-dihydroxy-13,21-dimethoxy-2,10,17-trimethyl-25-oxa-10,23-diazatetracyclo[20.3.1.111,15.03,6]heptacosa-11,13,15(27),17,19-pentaene-9,24-dione
• PubChem CID: 167077366
• Molecular Formula: C29H40ClN3O7
• Molecular Weight: 578.11 g/mol
• Exact Mass: 577.26
• IUPAC Name: (1S,2S,3S,6S,7S,17E,19E,21R,22S)-6-amino-12-chloro-7,22-dihydroxy-13,21-dimethoxy-2,10,17-trimethyl-25-oxa-10,23-diazatetracyclo[20.3.1.111,15.03,6]heptacosa-11,13,15(27),17,19-pentaene-9,24-dione
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](O)[C@]1(N)CC[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2
• InChI: InChI=1S/C29H40ClN3O7/c1-16-7-6-8-24(39-5)29(37)15-22(40-27(36)32-29)17(2)19-9-10-28(19,31)23(34)14-25(35)33(3)20-12-18(11-16)13-21(38-4)26(20)30/h6-8,12-13,17,19,22-24,34,37H,9-11,14-15,31H2,1-5H3,(H,32,36)/b8-6+,16-7+/t17-,19-,22-,23-,24+,28-,29-/m0/s1
• InChIKey: OJWMPPXSQNFBCW-XARXYCMLSA-N
• XLogP: 3.07
• TPSA: 143.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.11
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,6S,7S,17E,19E,21R,22S)-6-amino-12-chloro-7,22-dihydroxy-13,21-dimethoxy-2,10,17-trimethyl-25-oxa-10,23-diazatetracyclo[20.3.1.111,15.03,6]heptacosa-11,13,15(27),17,19-pentaene-9,24-dione?

The IUPAC name of (1S,2S,3S,6S,7S,17E,19E,21R,22S)-6-amino-12-chloro-7,22-dihydroxy-13,21-dimethoxy-2,10,17-trimethyl-25-oxa-10,23-diazatetracyclo[20.3.1.111,15.03,6]heptacosa-11,13,15(27),17,19-pentaene-9,24-dione (CID 167077366) is (1S,2S,3S,6S,7S,17E,19E,21R,22S)-6-amino-12-chloro-7,22-dihydroxy-13,21-dimethoxy-2,10,17-trimethyl-25-oxa-10,23-diazatetracyclo[20.3.1.111,15.03,6]heptacosa-11,13,15(27),17,19-pentaene-9,24-dione.

What is the SMILES notation for (1S,2S,3S,6S,7S,17E,19E,21R,22S)-6-amino-12-chloro-7,22-dihydroxy-13,21-dimethoxy-2,10,17-trimethyl-25-oxa-10,23-diazatetracyclo[20.3.1.111,15.03,6]heptacosa-11,13,15(27),17,19-pentaene-9,24-dione?

The canonical SMILES for (1S,2S,3S,6S,7S,17E,19E,21R,22S)-6-amino-12-chloro-7,22-dihydroxy-13,21-dimethoxy-2,10,17-trimethyl-25-oxa-10,23-diazatetracyclo[20.3.1.111,15.03,6]heptacosa-11,13,15(27),17,19-pentaene-9,24-dione is COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](O)[C@]1(N)CC[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2.

What is the InChIKey of (1S,2S,3S,6S,7S,17E,19E,21R,22S)-6-amino-12-chloro-7,22-dihydroxy-13,21-dimethoxy-2,10,17-trimethyl-25-oxa-10,23-diazatetracyclo[20.3.1.111,15.03,6]heptacosa-11,13,15(27),17,19-pentaene-9,24-dione?

The InChIKey is OJWMPPXSQNFBCW-XARXYCMLSA-N. The full InChI is InChI=1S/C29H40ClN3O7/c1-16-7-6-8-24(39-5)29(37)15-22(40-27(36)32-29)17(2)19-9-10-28(19,31)23(34)14-25(35)33(3)20-12-18(11-16)13-21(38-4)26(20)30/h6-8,12-13,17,19,22-24,34,37H,9-11,14-15,31H2,1-5H3,(H,32,36)/b8-6+,16-7+/t17-,19-,22-,23-,24+,28-,29-/m0/s1.

What are the key properties of (1S,2S,3S,6S,7S,17E,19E,21R,22S)-6-amino-12-chloro-7,22-dihydroxy-13,21-dimethoxy-2,10,17-trimethyl-25-oxa-10,23-diazatetracyclo[20.3.1.111,15.03,6]heptacosa-11,13,15(27),17,19-pentaene-9,24-dione?

(1S,2S,3S,6S,7S,17E,19E,21R,22S)-6-amino-12-chloro-7,22-dihydroxy-13,21-dimethoxy-2,10,17-trimethyl-25-oxa-10,23-diazatetracyclo[20.3.1.111,15.03,6]heptacosa-11,13,15(27),17,19-pentaene-9,24-dione has a molecular weight of 578.11 g/mol, XLogP of 3.07, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3S,6S,7S,17E,19E,21R,22S)-6-amino-12-chloro-7,22-dihydroxy-13,21-dimethoxy-2,10,17-trimethyl-25-oxa-10,23-diazatetracyclo[20.3.1.111,15.03,6]heptacosa-11,13,15(27),17,19-pentaene-9,24-dione is sourced from PubChem (CID 167077366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).