[(7S,11S,12S,13R,14R,15R,16R,17S,18S)-26-(diethylaminomethyl)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate

C42H58N2O12 — CID 125125164

About [(7S,11S,12S,13R,14R,15R,16R,17S,18S)-26-(diethylaminomethyl)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate

[(7S,11S,12S,13R,14R,15R,16R,17S,18S)-26-(diethylaminomethyl)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate (PubChem CID 125125164) has the molecular formula C42H58N2O12 and a molecular weight of 782.93 g/mol. Its IUPAC name is [(7S,11S,12S,13R,14R,15R,16R,17S,18S)-26-(diethylaminomethyl)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate.

Molecular Properties

• Compound Name: [(7S,11S,12S,13R,14R,15R,16R,17S,18S)-26-(diethylaminomethyl)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate
• PubChem CID: 125125164
• Molecular Formula: C42H58N2O12
• Molecular Weight: 782.93 g/mol
• Exact Mass: 782.40
• IUPAC Name: [(7S,11S,12S,13R,14R,15R,16R,17S,18S)-26-(diethylaminomethyl)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate
• SMILES: CCN(CC)Cc1c2c(O)c3c(O)c(C)c4c(c3c1O)C(=O)[C@@](C)(OC=C[C@H](OC)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)C=CC=C(C)C(=O)N2)O4
• InChI: InChI=1S/C42H58N2O12/c1-12-44(13-2)19-27-32-37(50)30-29(36(27)49)31-39(25(8)35(30)48)56-42(10,40(31)51)54-18-17-28(53-11)22(5)38(55-26(9)45)24(7)34(47)23(6)33(46)20(3)15-14-16-21(4)41(52)43-32/h14-18,20,22-24,28,33-34,38,46-50H,12-13,19H2,1-11H3,(H,43,52)/t20-,22-,23+,24+,28-,33-,34+,38-,42-/m0/s1
• InChIKey: PHNHLMKMZYDVBQ-HHGFQFPTSA-N
• XLogP: 5.60
• TPSA: 204.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	782.93
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'keto_naphthol_A(2)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(7S,11S,12S,13R,14R,15R,16R,17S,18S)-26-(diethylaminomethyl)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate?

The IUPAC name of [(7S,11S,12S,13R,14R,15R,16R,17S,18S)-26-(diethylaminomethyl)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate (CID 125125164) is [(7S,11S,12S,13R,14R,15R,16R,17S,18S)-26-(diethylaminomethyl)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate.

What is the SMILES notation for [(7S,11S,12S,13R,14R,15R,16R,17S,18S)-26-(diethylaminomethyl)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate?

The canonical SMILES for [(7S,11S,12S,13R,14R,15R,16R,17S,18S)-26-(diethylaminomethyl)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate is CCN(CC)Cc1c2c(O)c3c(O)c(C)c4c(c3c1O)C(=O)[C@@](C)(OC=C[C@H](OC)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)C=CC=C(C)C(=O)N2)O4.

What is the InChIKey of [(7S,11S,12S,13R,14R,15R,16R,17S,18S)-26-(diethylaminomethyl)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate?

The InChIKey is PHNHLMKMZYDVBQ-HHGFQFPTSA-N. The full InChI is InChI=1S/C42H58N2O12/c1-12-44(13-2)19-27-32-37(50)30-29(36(27)49)31-39(25(8)35(30)48)56-42(10,40(31)51)54-18-17-28(53-11)22(5)38(55-26(9)45)24(7)34(47)23(6)33(46)20(3)15-14-16-21(4)41(52)43-32/h14-18,20,22-24,28,33-34,38,46-50H,12-13,19H2,1-11H3,(H,43,52)/t20-,22-,23+,24+,28-,33-,34+,38-,42-/m0/s1.

What are the key properties of [(7S,11S,12S,13R,14R,15R,16R,17S,18S)-26-(diethylaminomethyl)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate?

[(7S,11S,12S,13R,14R,15R,16R,17S,18S)-26-(diethylaminomethyl)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate has a molecular weight of 782.93 g/mol, XLogP of 5.60, 6 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S,11S,12S,13R,14R,15R,16R,17S,18S)-26-(diethylaminomethyl)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate is sourced from PubChem (CID 125125164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).