[(7S,11R,12R,13R,14S,15S,16S,17S,18S)-26-(benzhydryloxyiminomethyl)-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

C51H58N2O13 — CID 137054616

About [(7S,11R,12R,13R,14S,15S,16S,17S,18S)-26-(benzhydryloxyiminomethyl)-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,11R,12R,13R,14S,15S,16S,17S,18S)-26-(benzhydryloxyiminomethyl)-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 137054616) has the molecular formula C51H58N2O13 and a molecular weight of 907.03 g/mol. Its IUPAC name is [(7S,11R,12R,13R,14S,15S,16S,17S,18S)-26-(benzhydryloxyiminomethyl)-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,11R,12R,13R,14S,15S,16S,17S,18S)-26-(benzhydryloxyiminomethyl)-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: 137054616
• Molecular Formula: C51H58N2O13
• Molecular Weight: 907.03 g/mol
• Exact Mass: 906.39
• IUPAC Name: [(7S,11R,12R,13R,14S,15S,16S,17S,18S)-26-(benzhydryloxyiminomethyl)-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: CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(C=NOC(c5ccccc5)c5ccccc5)c(O)c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C
• InChI: InChI=1S/C51H58N2O13/c1-26-17-16-18-27(2)50(61)53-40-35(25-52-66-48(33-19-12-10-13-20-33)34-21-14-11-15-22-34)44(58)37-38(45(40)59)43(57)31(6)47-39(37)49(60)51(8,65-47)63-24-23-36(62-9)28(3)46(64-32(7)54)30(5)42(56)29(4)41(26)55/h10-26,28-30,36,41-42,46,48,55-59H,1-9H3,(H,53,61)/t26-,28+,29-,30-,36+,41-,42-,46-,51-/m0/s1
• InChIKey: ZGOGYVJXKPGNCZ-ULGLTYBTSA-N
• XLogP: 7.89
• TPSA: 222.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	907.03
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_naphthol_A(2)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(7S,11R,12R,13R,14S,15S,16S,17S,18S)-26-(benzhydryloxyiminomethyl)-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,11R,12R,13R,14S,15S,16S,17S,18S)-26-(benzhydryloxyiminomethyl)-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 137054616) is [(7S,11R,12R,13R,14S,15S,16S,17S,18S)-26-(benzhydryloxyiminomethyl)-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,11R,12R,13R,14S,15S,16S,17S,18S)-26-(benzhydryloxyiminomethyl)-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,11R,12R,13R,14S,15S,16S,17S,18S)-26-(benzhydryloxyiminomethyl)-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 CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(C=NOC(c5ccccc5)c5ccccc5)c(O)c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C.

What is the InChIKey of [(7S,11R,12R,13R,14S,15S,16S,17S,18S)-26-(benzhydryloxyiminomethyl)-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 ZGOGYVJXKPGNCZ-ULGLTYBTSA-N. The full InChI is InChI=1S/C51H58N2O13/c1-26-17-16-18-27(2)50(61)53-40-35(25-52-66-48(33-19-12-10-13-20-33)34-21-14-11-15-22-34)44(58)37-38(45(40)59)43(57)31(6)47-39(37)49(60)51(8,65-47)63-24-23-36(62-9)28(3)46(64-32(7)54)30(5)42(56)29(4)41(26)55/h10-26,28-30,36,41-42,46,48,55-59H,1-9H3,(H,53,61)/t26-,28+,29-,30-,36+,41-,42-,46-,51-/m0/s1.

What are the key properties of [(7S,11R,12R,13R,14S,15S,16S,17S,18S)-26-(benzhydryloxyiminomethyl)-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,11R,12R,13R,14S,15S,16S,17S,18S)-26-(benzhydryloxyiminomethyl)-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 907.03 g/mol, XLogP of 7.89, 7 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S,11R,12R,13R,14S,15S,16S,17S,18S)-26-(benzhydryloxyiminomethyl)-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 137054616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).