2-[[(9E,19E,21Z)-13-acetyloxy-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(28),2,4,9,19,21,25(29),26-octaen-26-yl]sulfanyl]ethanesulfonic acid

C39H51NO15S2 — CID 10557458

About 2-[[(9E,19E,21Z)-13-acetyloxy-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(28),2,4,9,19,21,25(29),26-octaen-26-yl]sulfanyl]ethanesulfonic acid

2-[[(9E,19E,21Z)-13-acetyloxy-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(28),2,4,9,19,21,25(29),26-octaen-26-yl]sulfanyl]ethanesulfonic acid (PubChem CID 10557458) has the molecular formula C39H51NO15S2 and a molecular weight of 837.96 g/mol. Its IUPAC name is 2-[[(9E,19E,21Z)-13-acetyloxy-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(28),2,4,9,19,21,25(29),26-octaen-26-yl]sulfanyl]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[[(9E,19E,21Z)-13-acetyloxy-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(28),2,4,9,19,21,25(29),26-octaen-26-yl]sulfanyl]ethanesulfonic acid
• PubChem CID: 10557458
• Molecular Formula: C39H51NO15S2
• Molecular Weight: 837.96 g/mol
• Exact Mass: 837.27
• IUPAC Name: 2-[[(9E,19E,21Z)-13-acetyloxy-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(28),2,4,9,19,21,25(29),26-octaen-26-yl]sulfanyl]ethanesulfonic acid
• SMILES: COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c(SCCS(=O)(=O)O)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C
• InChI: InChI=1S/C39H51NO15S2/c1-17-11-10-12-18(2)38(48)40-28-32(45)26-25(33(46)36(28)56-15-16-57(49,50)51)27-35(22(6)31(26)44)55-39(8,37(27)47)53-14-13-24(52-9)19(3)34(54-23(7)41)21(5)30(43)20(4)29(17)42/h10-14,17,19-21,24,29-30,34,42-46H,15-16H2,1-9H3,(H,40,48)(H,49,50,51)/b11-10+,14-13+,18-12-
• InChIKey: AKKBBAFKUSKZNZ-NISGPDFNSA-N
• XLogP: 4.73
• TPSA: 255.68 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	837.96
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(9E,19E,21Z)-13-acetyloxy-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(28),2,4,9,19,21,25(29),26-octaen-26-yl]sulfanyl]ethanesulfonic acid?

The IUPAC name of 2-[[(9E,19E,21Z)-13-acetyloxy-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(28),2,4,9,19,21,25(29),26-octaen-26-yl]sulfanyl]ethanesulfonic acid (CID 10557458) is 2-[[(9E,19E,21Z)-13-acetyloxy-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(28),2,4,9,19,21,25(29),26-octaen-26-yl]sulfanyl]ethanesulfonic acid.

What is the SMILES notation for 2-[[(9E,19E,21Z)-13-acetyloxy-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(28),2,4,9,19,21,25(29),26-octaen-26-yl]sulfanyl]ethanesulfonic acid?

The canonical SMILES for 2-[[(9E,19E,21Z)-13-acetyloxy-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(28),2,4,9,19,21,25(29),26-octaen-26-yl]sulfanyl]ethanesulfonic acid is COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c(SCCS(=O)(=O)O)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C.

What is the InChIKey of 2-[[(9E,19E,21Z)-13-acetyloxy-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(28),2,4,9,19,21,25(29),26-octaen-26-yl]sulfanyl]ethanesulfonic acid?

The InChIKey is AKKBBAFKUSKZNZ-NISGPDFNSA-N. The full InChI is InChI=1S/C39H51NO15S2/c1-17-11-10-12-18(2)38(48)40-28-32(45)26-25(33(46)36(28)56-15-16-57(49,50)51)27-35(22(6)31(26)44)55-39(8,37(27)47)53-14-13-24(52-9)19(3)34(54-23(7)41)21(5)30(43)20(4)29(17)42/h10-14,17,19-21,24,29-30,34,42-46H,15-16H2,1-9H3,(H,40,48)(H,49,50,51)/b11-10+,14-13+,18-12-.

What are the key properties of 2-[[(9E,19E,21Z)-13-acetyloxy-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(28),2,4,9,19,21,25(29),26-octaen-26-yl]sulfanyl]ethanesulfonic acid?

2-[[(9E,19E,21Z)-13-acetyloxy-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(28),2,4,9,19,21,25(29),26-octaen-26-yl]sulfanyl]ethanesulfonic acid has a molecular weight of 837.96 g/mol, XLogP of 4.73, 6 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(9E,19E,21Z)-13-acetyloxy-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(28),2,4,9,19,21,25(29),26-octaen-26-yl]sulfanyl]ethanesulfonic acid is sourced from PubChem (CID 10557458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).