(3S,7R,8S,9R,13S,21S)-11-cyclohexyl-7-(dimethylamino)-3,4,18,20-tetrahydroxy-2,6-dioxo-10-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),4,11,14(19),15,17-hexaene-5-carboxamide

C29H32N2O8 — CID 137476073

About (3S,7R,8S,9R,13S,21S)-11-cyclohexyl-7-(dimethylamino)-3,4,18,20-tetrahydroxy-2,6-dioxo-10-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),4,11,14(19),15,17-hexaene-5-carboxamide

(3S,7R,8S,9R,13S,21S)-11-cyclohexyl-7-(dimethylamino)-3,4,18,20-tetrahydroxy-2,6-dioxo-10-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),4,11,14(19),15,17-hexaene-5-carboxamide (PubChem CID 137476073) has the molecular formula C29H32N2O8 and a molecular weight of 536.58 g/mol. Its IUPAC name is (3S,7R,8S,9R,13S,21S)-11-cyclohexyl-7-(dimethylamino)-3,4,18,20-tetrahydroxy-2,6-dioxo-10-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),4,11,14(19),15,17-hexaene-5-carboxamide.

Molecular Properties

• Compound Name: (3S,7R,8S,9R,13S,21S)-11-cyclohexyl-7-(dimethylamino)-3,4,18,20-tetrahydroxy-2,6-dioxo-10-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),4,11,14(19),15,17-hexaene-5-carboxamide
• PubChem CID: 137476073
• Molecular Formula: C29H32N2O8
• Molecular Weight: 536.58 g/mol
• Exact Mass: 536.22
• IUPAC Name: (3S,7R,8S,9R,13S,21S)-11-cyclohexyl-7-(dimethylamino)-3,4,18,20-tetrahydroxy-2,6-dioxo-10-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),4,11,14(19),15,17-hexaene-5-carboxamide
• SMILES: CN(C)[C@H]1C(=O)C(C(N)=O)=C(O)[C@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@H]4C=C(C5CCCCC5)O[C@H]([C@H]34)[C@H]12
• InChI: InChI=1S/C29H32N2O8/c1-31(2)22-21-25-18-14(11-16(39-25)12-7-4-3-5-8-12)13-9-6-10-15(32)17(13)23(33)19(18)26(35)29(21,38)27(36)20(24(22)34)28(30)37/h6,9-12,14,18,21-22,25,32-33,36,38H,3-5,7-8H2,1-2H3,(H2,30,37)/t14-,18-,21-,22+,25+,29+/m0/s1
• InChIKey: TXAYMCTUWUYJNO-QVHREYHZSA-N
• XLogP: 1.98
• TPSA: 170.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.58
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,7R,8S,9R,13S,21S)-11-cyclohexyl-7-(dimethylamino)-3,4,18,20-tetrahydroxy-2,6-dioxo-10-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),4,11,14(19),15,17-hexaene-5-carboxamide?

The IUPAC name of (3S,7R,8S,9R,13S,21S)-11-cyclohexyl-7-(dimethylamino)-3,4,18,20-tetrahydroxy-2,6-dioxo-10-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),4,11,14(19),15,17-hexaene-5-carboxamide (CID 137476073) is (3S,7R,8S,9R,13S,21S)-11-cyclohexyl-7-(dimethylamino)-3,4,18,20-tetrahydroxy-2,6-dioxo-10-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),4,11,14(19),15,17-hexaene-5-carboxamide.

What is the SMILES notation for (3S,7R,8S,9R,13S,21S)-11-cyclohexyl-7-(dimethylamino)-3,4,18,20-tetrahydroxy-2,6-dioxo-10-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),4,11,14(19),15,17-hexaene-5-carboxamide?

The canonical SMILES for (3S,7R,8S,9R,13S,21S)-11-cyclohexyl-7-(dimethylamino)-3,4,18,20-tetrahydroxy-2,6-dioxo-10-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),4,11,14(19),15,17-hexaene-5-carboxamide is CN(C)[C@H]1C(=O)C(C(N)=O)=C(O)[C@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@H]4C=C(C5CCCCC5)O[C@H]([C@H]34)[C@H]12.

What is the InChIKey of (3S,7R,8S,9R,13S,21S)-11-cyclohexyl-7-(dimethylamino)-3,4,18,20-tetrahydroxy-2,6-dioxo-10-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),4,11,14(19),15,17-hexaene-5-carboxamide?

The InChIKey is TXAYMCTUWUYJNO-QVHREYHZSA-N. The full InChI is InChI=1S/C29H32N2O8/c1-31(2)22-21-25-18-14(11-16(39-25)12-7-4-3-5-8-12)13-9-6-10-15(32)17(13)23(33)19(18)26(35)29(21,38)27(36)20(24(22)34)28(30)37/h6,9-12,14,18,21-22,25,32-33,36,38H,3-5,7-8H2,1-2H3,(H2,30,37)/t14-,18-,21-,22+,25+,29+/m0/s1.

What are the key properties of (3S,7R,8S,9R,13S,21S)-11-cyclohexyl-7-(dimethylamino)-3,4,18,20-tetrahydroxy-2,6-dioxo-10-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),4,11,14(19),15,17-hexaene-5-carboxamide?

(3S,7R,8S,9R,13S,21S)-11-cyclohexyl-7-(dimethylamino)-3,4,18,20-tetrahydroxy-2,6-dioxo-10-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),4,11,14(19),15,17-hexaene-5-carboxamide has a molecular weight of 536.58 g/mol, XLogP of 1.98, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,7R,8S,9R,13S,21S)-11-cyclohexyl-7-(dimethylamino)-3,4,18,20-tetrahydroxy-2,6-dioxo-10-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),4,11,14(19),15,17-hexaene-5-carboxamide is sourced from PubChem (CID 137476073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).