(1R,2R,16R,17S,24S,28S,29R,38R,40R,44S)-33-amino-44-[(2S)-heptan-2-yl]-28-(hydroxymethyl)-11-methoxy-7-(2-methylpropyl)spiro[23,46-dioxa-32,34-diazaoctacyclo[38.2.2.12,10.113,17.118,22.04,9.024,29.014,47]heptatetraconta-4,6,8,10,12,14(47),18(45),19,21,33,41-undecaene-36,1'-cyclopentane]-6,16,21,38-tetrol

C60H85N3O8 — CID 163079788

About (1R,2R,16R,17S,24S,28S,29R,38R,40R,44S)-33-amino-44-[(2S)-heptan-2-yl]-28-(hydroxymethyl)-11-methoxy-7-(2-methylpropyl)spiro[23,46-dioxa-32,34-diazaoctacyclo[38.2.2.12,10.113,17.118,22.04,9.024,29.014,47]heptatetraconta-4,6,8,10,12,14(47),18(45),19,21,33,41-undecaene-36,1'-cyclopentane]-6,16,21,38-tetrol

(1R,2R,16R,17S,24S,28S,29R,38R,40R,44S)-33-amino-44-[(2S)-heptan-2-yl]-28-(hydroxymethyl)-11-methoxy-7-(2-methylpropyl)spiro[23,46-dioxa-32,34-diazaoctacyclo[38.2.2.12,10.113,17.118,22.04,9.024,29.014,47]heptatetraconta-4,6,8,10,12,14(47),18(45),19,21,33,41-undecaene-36,1'-cyclopentane]-6,16,21,38-tetrol (PubChem CID 163079788) has the molecular formula C60H85N3O8 and a molecular weight of 976.35 g/mol. Its IUPAC name is (1R,2R,16R,17S,24S,28S,29R,38R,40R,44S)-33-amino-44-[(2S)-heptan-2-yl]-28-(hydroxymethyl)-11-methoxy-7-(2-methylpropyl)spiro[23,46-dioxa-32,34-diazaoctacyclo[38.2.2.12,10.113,17.118,22.04,9.024,29.014,47]heptatetraconta-4,6,8,10,12,14(47),18(45),19,21,33,41-undecaene-36,1'-cyclopentane]-6,16,21,38-tetrol.

Molecular Properties

• Compound Name: (1R,2R,16R,17S,24S,28S,29R,38R,40R,44S)-33-amino-44-[(2S)-heptan-2-yl]-28-(hydroxymethyl)-11-methoxy-7-(2-methylpropyl)spiro[23,46-dioxa-32,34-diazaoctacyclo[38.2.2.12,10.113,17.118,22.04,9.024,29.014,47]heptatetraconta-4,6,8,10,12,14(47),18(45),19,21,33,41-undecaene-36,1'-cyclopentane]-6,16,21,38-tetrol
• PubChem CID: 163079788
• Molecular Formula: C60H85N3O8
• Molecular Weight: 976.35 g/mol
• Exact Mass: 975.63
• IUPAC Name: (1R,2R,16R,17S,24S,28S,29R,38R,40R,44S)-33-amino-44-[(2S)-heptan-2-yl]-28-(hydroxymethyl)-11-methoxy-7-(2-methylpropyl)spiro[23,46-dioxa-32,34-diazaoctacyclo[38.2.2.12,10.113,17.118,22.04,9.024,29.014,47]heptatetraconta-4,6,8,10,12,14(47),18(45),19,21,33,41-undecaene-36,1'-cyclopentane]-6,16,21,38-tetrol
• SMILES: CCCCC[C@H](C)[C@@H]1C[C@@H]2C=C[C@H]1C[C@@H](O)CC1(CCCC1)C/N=C(\N)NCC[C@@H]1[C@@H](CO)CCC[C@@H]1Oc1cc(ccc1O)[C@@H]1Oc3cc(OC)c4c(c3C[C@H]1O)[C@@H]2Cc1cc(O)c(CC(C)C)cc1-4
• InChI: InChI=1S/C60H85N3O8/c1-6-7-8-12-36(4)45-25-38-16-15-37(45)24-43(65)32-60(20-9-10-21-60)34-63-59(61)62-22-19-44-40(33-64)13-11-14-52(44)70-54-29-39(17-18-49(54)66)58-51(68)30-48-53(71-58)31-55(69-5)57-47-27-42(23-35(2)3)50(67)28-41(47)26-46(38)56(48)57/h15-18,27-29,31,35-38,40,43-46,51-52,58,64-68H,6-14,19-26,30,32-34H2,1-5H3,(H3,61,62,63)/t36-,37-,38-,40+,43+,44+,45-,46+,51+,52-,58-/m0/s1
• InChIKey: IKHBCOCDXLJCLC-YNLJIXESSA-N
• XLogP: 10.84
• TPSA: 179.25 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	976.35
LogP ≤ 5	10.84
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2R,16R,17S,24S,28S,29R,38R,40R,44S)-33-amino-44-[(2S)-heptan-2-yl]-28-(hydroxymethyl)-11-methoxy-7-(2-methylpropyl)spiro[23,46-dioxa-32,34-diazaoctacyclo[38.2.2.12,10.113,17.118,22.04,9.024,29.014,47]heptatetraconta-4,6,8,10,12,14(47),18(45),19,21,33,41-undecaene-36,1'-cyclopentane]-6,16,21,38-tetrol?

The IUPAC name of (1R,2R,16R,17S,24S,28S,29R,38R,40R,44S)-33-amino-44-[(2S)-heptan-2-yl]-28-(hydroxymethyl)-11-methoxy-7-(2-methylpropyl)spiro[23,46-dioxa-32,34-diazaoctacyclo[38.2.2.12,10.113,17.118,22.04,9.024,29.014,47]heptatetraconta-4,6,8,10,12,14(47),18(45),19,21,33,41-undecaene-36,1'-cyclopentane]-6,16,21,38-tetrol (CID 163079788) is (1R,2R,16R,17S,24S,28S,29R,38R,40R,44S)-33-amino-44-[(2S)-heptan-2-yl]-28-(hydroxymethyl)-11-methoxy-7-(2-methylpropyl)spiro[23,46-dioxa-32,34-diazaoctacyclo[38.2.2.12,10.113,17.118,22.04,9.024,29.014,47]heptatetraconta-4,6,8,10,12,14(47),18(45),19,21,33,41-undecaene-36,1'-cyclopentane]-6,16,21,38-tetrol.

What is the SMILES notation for (1R,2R,16R,17S,24S,28S,29R,38R,40R,44S)-33-amino-44-[(2S)-heptan-2-yl]-28-(hydroxymethyl)-11-methoxy-7-(2-methylpropyl)spiro[23,46-dioxa-32,34-diazaoctacyclo[38.2.2.12,10.113,17.118,22.04,9.024,29.014,47]heptatetraconta-4,6,8,10,12,14(47),18(45),19,21,33,41-undecaene-36,1'-cyclopentane]-6,16,21,38-tetrol?

The canonical SMILES for (1R,2R,16R,17S,24S,28S,29R,38R,40R,44S)-33-amino-44-[(2S)-heptan-2-yl]-28-(hydroxymethyl)-11-methoxy-7-(2-methylpropyl)spiro[23,46-dioxa-32,34-diazaoctacyclo[38.2.2.12,10.113,17.118,22.04,9.024,29.014,47]heptatetraconta-4,6,8,10,12,14(47),18(45),19,21,33,41-undecaene-36,1'-cyclopentane]-6,16,21,38-tetrol is CCCCC[C@H](C)[C@@H]1C[C@@H]2C=C[C@H]1C[C@@H](O)CC1(CCCC1)C/N=C(\N)NCC[C@@H]1[C@@H](CO)CCC[C@@H]1Oc1cc(ccc1O)[C@@H]1Oc3cc(OC)c4c(c3C[C@H]1O)[C@@H]2Cc1cc(O)c(CC(C)C)cc1-4.

What is the InChIKey of (1R,2R,16R,17S,24S,28S,29R,38R,40R,44S)-33-amino-44-[(2S)-heptan-2-yl]-28-(hydroxymethyl)-11-methoxy-7-(2-methylpropyl)spiro[23,46-dioxa-32,34-diazaoctacyclo[38.2.2.12,10.113,17.118,22.04,9.024,29.014,47]heptatetraconta-4,6,8,10,12,14(47),18(45),19,21,33,41-undecaene-36,1'-cyclopentane]-6,16,21,38-tetrol?

The InChIKey is IKHBCOCDXLJCLC-YNLJIXESSA-N. The full InChI is InChI=1S/C60H85N3O8/c1-6-7-8-12-36(4)45-25-38-16-15-37(45)24-43(65)32-60(20-9-10-21-60)34-63-59(61)62-22-19-44-40(33-64)13-11-14-52(44)70-54-29-39(17-18-49(54)66)58-51(68)30-48-53(71-58)31-55(69-5)57-47-27-42(23-35(2)3)50(67)28-41(47)26-46(38)56(48)57/h15-18,27-29,31,35-38,40,43-46,51-52,58,64-68H,6-14,19-26,30,32-34H2,1-5H3,(H3,61,62,63)/t36-,37-,38-,40+,43+,44+,45-,46+,51+,52-,58-/m0/s1.

What are the key properties of (1R,2R,16R,17S,24S,28S,29R,38R,40R,44S)-33-amino-44-[(2S)-heptan-2-yl]-28-(hydroxymethyl)-11-methoxy-7-(2-methylpropyl)spiro[23,46-dioxa-32,34-diazaoctacyclo[38.2.2.12,10.113,17.118,22.04,9.024,29.014,47]heptatetraconta-4,6,8,10,12,14(47),18(45),19,21,33,41-undecaene-36,1'-cyclopentane]-6,16,21,38-tetrol?

(1R,2R,16R,17S,24S,28S,29R,38R,40R,44S)-33-amino-44-[(2S)-heptan-2-yl]-28-(hydroxymethyl)-11-methoxy-7-(2-methylpropyl)spiro[23,46-dioxa-32,34-diazaoctacyclo[38.2.2.12,10.113,17.118,22.04,9.024,29.014,47]heptatetraconta-4,6,8,10,12,14(47),18(45),19,21,33,41-undecaene-36,1'-cyclopentane]-6,16,21,38-tetrol has a molecular weight of 976.35 g/mol, XLogP of 10.84, 9 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,16R,17S,24S,28S,29R,38R,40R,44S)-33-amino-44-[(2S)-heptan-2-yl]-28-(hydroxymethyl)-11-methoxy-7-(2-methylpropyl)spiro[23,46-dioxa-32,34-diazaoctacyclo[38.2.2.12,10.113,17.118,22.04,9.024,29.014,47]heptatetraconta-4,6,8,10,12,14(47),18(45),19,21,33,41-undecaene-36,1'-cyclopentane]-6,16,21,38-tetrol is sourced from PubChem (CID 163079788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).