(5R,9S,10S,12R)-9-(diethylamino)-2,5,6,25-tetrahydroxy-16,21-dimethyl-4,8-dioxo-16,21-diazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-1(25),2,6,14,23-pentaene-7-carboxamide

C30H38N4O7 — CID 73388192

About (5R,9S,10S,12R)-9-(diethylamino)-2,5,6,25-tetrahydroxy-16,21-dimethyl-4,8-dioxo-16,21-diazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-1(25),2,6,14,23-pentaene-7-carboxamide

(5R,9S,10S,12R)-9-(diethylamino)-2,5,6,25-tetrahydroxy-16,21-dimethyl-4,8-dioxo-16,21-diazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-1(25),2,6,14,23-pentaene-7-carboxamide (PubChem CID 73388192) has the molecular formula C30H38N4O7 and a molecular weight of 566.66 g/mol. Its IUPAC name is (5R,9S,10S,12R)-9-(diethylamino)-2,5,6,25-tetrahydroxy-16,21-dimethyl-4,8-dioxo-16,21-diazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-1(25),2,6,14,23-pentaene-7-carboxamide.

Molecular Properties

• Compound Name: (5R,9S,10S,12R)-9-(diethylamino)-2,5,6,25-tetrahydroxy-16,21-dimethyl-4,8-dioxo-16,21-diazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-1(25),2,6,14,23-pentaene-7-carboxamide
• PubChem CID: 73388192
• Molecular Formula: C30H38N4O7
• Molecular Weight: 566.66 g/mol
• Exact Mass: 566.27
• IUPAC Name: (5R,9S,10S,12R)-9-(diethylamino)-2,5,6,25-tetrahydroxy-16,21-dimethyl-4,8-dioxo-16,21-diazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-1(25),2,6,14,23-pentaene-7-carboxamide
• SMILES: CCN(CC)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cc5c(c4C[C@H]3C[C@@H]12)N(C)CC1CCN(C)C51
• InChI: InChI=1S/C30H38N4O7/c1-5-34(6-2)24-17-10-14-9-15-20(18(35)11-16-22-13(7-8-32(22)3)12-33(4)23(15)16)25(36)19(14)27(38)30(17,41)28(39)21(26(24)37)29(31)40/h11,13-14,17,22,24,35-36,39,41H,5-10,12H2,1-4H3,(H2,31,40)/t13?,14-,17-,22?,24-,30-/m0/s1
• InChIKey: UKRGYDDGPUIFHP-LSSXEFHOSA-N
• XLogP: 1.19
• TPSA: 167.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.66
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R,9S,10S,12R)-9-(diethylamino)-2,5,6,25-tetrahydroxy-16,21-dimethyl-4,8-dioxo-16,21-diazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-1(25),2,6,14,23-pentaene-7-carboxamide?

The IUPAC name of (5R,9S,10S,12R)-9-(diethylamino)-2,5,6,25-tetrahydroxy-16,21-dimethyl-4,8-dioxo-16,21-diazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-1(25),2,6,14,23-pentaene-7-carboxamide (CID 73388192) is (5R,9S,10S,12R)-9-(diethylamino)-2,5,6,25-tetrahydroxy-16,21-dimethyl-4,8-dioxo-16,21-diazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-1(25),2,6,14,23-pentaene-7-carboxamide.

What is the SMILES notation for (5R,9S,10S,12R)-9-(diethylamino)-2,5,6,25-tetrahydroxy-16,21-dimethyl-4,8-dioxo-16,21-diazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-1(25),2,6,14,23-pentaene-7-carboxamide?

The canonical SMILES for (5R,9S,10S,12R)-9-(diethylamino)-2,5,6,25-tetrahydroxy-16,21-dimethyl-4,8-dioxo-16,21-diazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-1(25),2,6,14,23-pentaene-7-carboxamide is CCN(CC)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cc5c(c4C[C@H]3C[C@@H]12)N(C)CC1CCN(C)C51.

What is the InChIKey of (5R,9S,10S,12R)-9-(diethylamino)-2,5,6,25-tetrahydroxy-16,21-dimethyl-4,8-dioxo-16,21-diazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-1(25),2,6,14,23-pentaene-7-carboxamide?

The InChIKey is UKRGYDDGPUIFHP-LSSXEFHOSA-N. The full InChI is InChI=1S/C30H38N4O7/c1-5-34(6-2)24-17-10-14-9-15-20(18(35)11-16-22-13(7-8-32(22)3)12-33(4)23(15)16)25(36)19(14)27(38)30(17,41)28(39)21(26(24)37)29(31)40/h11,13-14,17,22,24,35-36,39,41H,5-10,12H2,1-4H3,(H2,31,40)/t13?,14-,17-,22?,24-,30-/m0/s1.

What are the key properties of (5R,9S,10S,12R)-9-(diethylamino)-2,5,6,25-tetrahydroxy-16,21-dimethyl-4,8-dioxo-16,21-diazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-1(25),2,6,14,23-pentaene-7-carboxamide?

(5R,9S,10S,12R)-9-(diethylamino)-2,5,6,25-tetrahydroxy-16,21-dimethyl-4,8-dioxo-16,21-diazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-1(25),2,6,14,23-pentaene-7-carboxamide has a molecular weight of 566.66 g/mol, XLogP of 1.19, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,9S,10S,12R)-9-(diethylamino)-2,5,6,25-tetrahydroxy-16,21-dimethyl-4,8-dioxo-16,21-diazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-1(25),2,6,14,23-pentaene-7-carboxamide is sourced from PubChem (CID 73388192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).