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

C39H47NO14 — CID 125183382

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

[(2S,7'S,11'S,12'R,13'S,14'R,15'R,16'R,17'S,18'S)-2',15',17'-trihydroxy-11'-methoxy-3',7',12',14',16',18',22'-heptamethyl-4,6',23',29'-tetraoxospiro[1,3-dioxolane-2,27'-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaene]-13'-yl] acetate (PubChem CID 125183382) has the molecular formula C39H47NO14 and a molecular weight of 753.80 g/mol. Its IUPAC name is [(2S,7'S,11'S,12'R,13'S,14'R,15'R,16'R,17'S,18'S)-2',15',17'-trihydroxy-11'-methoxy-3',7',12',14',16',18',22'-heptamethyl-4,6',23',29'-tetraoxospiro[1,3-dioxolane-2,27'-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaene]-13'-yl] acetate.

Molecular Properties

• Compound Name: [(2S,7'S,11'S,12'R,13'S,14'R,15'R,16'R,17'S,18'S)-2',15',17'-trihydroxy-11'-methoxy-3',7',12',14',16',18',22'-heptamethyl-4,6',23',29'-tetraoxospiro[1,3-dioxolane-2,27'-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaene]-13'-yl] acetate
• PubChem CID: 125183382
• Molecular Formula: C39H47NO14
• Molecular Weight: 753.80 g/mol
• Exact Mass: 753.30
• IUPAC Name: [(2S,7'S,11'S,12'R,13'S,14'R,15'R,16'R,17'S,18'S)-2',15',17'-trihydroxy-11'-methoxy-3',7',12',14',16',18',22'-heptamethyl-4,6',23',29'-tetraoxospiro[1,3-dioxolane-2,27'-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaene]-13'-yl] acetate
• SMILES: CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)[C@@]2(C=C(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)C4=O)OCC(=O)O2
• InChI: InChI=1S/C39H47NO14/c1-17-11-10-12-18(2)37(48)40-24-15-39(51-16-26(42)53-39)29-27(33(24)46)32(45)22(6)35-28(29)36(47)38(8,54-35)50-14-13-25(49-9)19(3)34(52-23(7)41)21(5)31(44)20(4)30(17)43/h10-15,17,19-21,25,30-31,34,43-45H,16H2,1-9H3,(H,40,48)/t17-,19+,20+,21+,25-,30-,31+,34+,38-,39-/m0/s1
• InChIKey: RAFHKEAPVIWLJC-QFSLFLNGSA-N
• XLogP: 3.17
• TPSA: 213.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 2
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.80
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of [(2S,7'S,11'S,12'R,13'S,14'R,15'R,16'R,17'S,18'S)-2',15',17'-trihydroxy-11'-methoxy-3',7',12',14',16',18',22'-heptamethyl-4,6',23',29'-tetraoxospiro[1,3-dioxolane-2,27'-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaene]-13'-yl] acetate (CID 125183382) is [(2S,7'S,11'S,12'R,13'S,14'R,15'R,16'R,17'S,18'S)-2',15',17'-trihydroxy-11'-methoxy-3',7',12',14',16',18',22'-heptamethyl-4,6',23',29'-tetraoxospiro[1,3-dioxolane-2,27'-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaene]-13'-yl] acetate.

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

The canonical SMILES for [(2S,7'S,11'S,12'R,13'S,14'R,15'R,16'R,17'S,18'S)-2',15',17'-trihydroxy-11'-methoxy-3',7',12',14',16',18',22'-heptamethyl-4,6',23',29'-tetraoxospiro[1,3-dioxolane-2,27'-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaene]-13'-yl] acetate is CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)[C@@]2(C=C(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)C4=O)OCC(=O)O2.

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

The InChIKey is RAFHKEAPVIWLJC-QFSLFLNGSA-N. The full InChI is InChI=1S/C39H47NO14/c1-17-11-10-12-18(2)37(48)40-24-15-39(51-16-26(42)53-39)29-27(33(24)46)32(45)22(6)35-28(29)36(47)38(8,54-35)50-14-13-25(49-9)19(3)34(52-23(7)41)21(5)31(44)20(4)30(17)43/h10-15,17,19-21,25,30-31,34,43-45H,16H2,1-9H3,(H,40,48)/t17-,19+,20+,21+,25-,30-,31+,34+,38-,39-/m0/s1.

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

[(2S,7'S,11'S,12'R,13'S,14'R,15'R,16'R,17'S,18'S)-2',15',17'-trihydroxy-11'-methoxy-3',7',12',14',16',18',22'-heptamethyl-4,6',23',29'-tetraoxospiro[1,3-dioxolane-2,27'-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaene]-13'-yl] acetate has a molecular weight of 753.80 g/mol, XLogP of 3.17, 2 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,7'S,11'S,12'R,13'S,14'R,15'R,16'R,17'S,18'S)-2',15',17'-trihydroxy-11'-methoxy-3',7',12',14',16',18',22'-heptamethyl-4,6',23',29'-tetraoxospiro[1,3-dioxolane-2,27'-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaene]-13'-yl] acetate is sourced from PubChem (CID 125183382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).