1-[(Z,9S)-9-[(1S,3S,5S,7R,8S,9R,10E,14S,15S,18R,19R,20E,22R,23R,25S,26R,27R,30S,31R,33S,34S,35R)-3,5,7,9,19,23,25,27,31,33,34,35-dodecahydroxy-8,10,14,18,22,26,30-heptamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,20-dien-15-yl]-7-methyldec-6-enyl]-2-methylguanidine

C55H101N3O15 — CID 162921977

About 1-[(Z,9S)-9-[(1S,3S,5S,7R,8S,9R,10E,14S,15S,18R,19R,20E,22R,23R,25S,26R,27R,30S,31R,33S,34S,35R)-3,5,7,9,19,23,25,27,31,33,34,35-dodecahydroxy-8,10,14,18,22,26,30-heptamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,20-dien-15-yl]-7-methyldec-6-enyl]-2-methylguanidine

1-[(Z,9S)-9-[(1S,3S,5S,7R,8S,9R,10E,14S,15S,18R,19R,20E,22R,23R,25S,26R,27R,30S,31R,33S,34S,35R)-3,5,7,9,19,23,25,27,31,33,34,35-dodecahydroxy-8,10,14,18,22,26,30-heptamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,20-dien-15-yl]-7-methyldec-6-enyl]-2-methylguanidine (PubChem CID 162921977) has the molecular formula C55H101N3O15 and a molecular weight of 1044.42 g/mol. Its IUPAC name is 1-[(Z,9S)-9-[(1S,3S,5S,7R,8S,9R,10E,14S,15S,18R,19R,20E,22R,23R,25S,26R,27R,30S,31R,33S,34S,35R)-3,5,7,9,19,23,25,27,31,33,34,35-dodecahydroxy-8,10,14,18,22,26,30-heptamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,20-dien-15-yl]-7-methyldec-6-enyl]-2-methylguanidine.

Molecular Properties

• Compound Name: 1-[(Z,9S)-9-[(1S,3S,5S,7R,8S,9R,10E,14S,15S,18R,19R,20E,22R,23R,25S,26R,27R,30S,31R,33S,34S,35R)-3,5,7,9,19,23,25,27,31,33,34,35-dodecahydroxy-8,10,14,18,22,26,30-heptamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,20-dien-15-yl]-7-methyldec-6-enyl]-2-methylguanidine
• PubChem CID: 162921977
• Molecular Formula: C55H101N3O15
• Molecular Weight: 1044.42 g/mol
• Exact Mass: 1043.72
• IUPAC Name: 1-[(Z,9S)-9-[(1S,3S,5S,7R,8S,9R,10E,14S,15S,18R,19R,20E,22R,23R,25S,26R,27R,30S,31R,33S,34S,35R)-3,5,7,9,19,23,25,27,31,33,34,35-dodecahydroxy-8,10,14,18,22,26,30-heptamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,20-dien-15-yl]-7-methyldec-6-enyl]-2-methylguanidine
• SMILES: C/N=C(\N)NCCCCC/C=C(/C)C[C@H](C)[C@H]1OC(=O)[C@H](C)[C@H](O)/C=C/[C@@H](C)[C@H](O)C[C@H](O)[C@H](C)[C@H](O)CC[C@H](C)[C@H](O)C[C@]2(O)O[C@@H](C[C@@H](O)C[C@H](O)C[C@@H](O)[C@H](C)[C@@H](O)/C(C)=C/CC[C@@H]1C)C[C@@H](O)[C@@H]2O
• InChI: InChI=1S/C55H101N3O15/c1-31(16-13-11-12-14-23-58-54(56)57-10)24-36(6)51-35(5)18-15-17-34(4)50(68)38(8)46(64)27-41(60)25-40(59)26-42-28-48(66)52(69)55(71,73-42)30-49(67)33(3)20-21-43(61)37(7)47(65)29-45(63)32(2)19-22-44(62)39(9)53(70)72-51/h16-17,19,22,32-33,35-52,59-69,71H,11-15,18,20-21,23-30H2,1-10H3,(H3,56,57,58)/b22-19+,31-16-,34-17+/t32-,33+,35+,36+,37-,38+,39-,40+,41+,42+,43-,44-,45-,46-,47+,48-,49-,50+,51+,52+,55+/m1/s1
• InChIKey: FNZCYSXFFUOIIL-QITKSETDSA-N
• XLogP: 3.26
• TPSA: 328.70 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1044.42
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(Z,9S)-9-[(1S,3S,5S,7R,8S,9R,10E,14S,15S,18R,19R,20E,22R,23R,25S,26R,27R,30S,31R,33S,34S,35R)-3,5,7,9,19,23,25,27,31,33,34,35-dodecahydroxy-8,10,14,18,22,26,30-heptamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,20-dien-15-yl]-7-methyldec-6-enyl]-2-methylguanidine?

The IUPAC name of 1-[(Z,9S)-9-[(1S,3S,5S,7R,8S,9R,10E,14S,15S,18R,19R,20E,22R,23R,25S,26R,27R,30S,31R,33S,34S,35R)-3,5,7,9,19,23,25,27,31,33,34,35-dodecahydroxy-8,10,14,18,22,26,30-heptamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,20-dien-15-yl]-7-methyldec-6-enyl]-2-methylguanidine (CID 162921977) is 1-[(Z,9S)-9-[(1S,3S,5S,7R,8S,9R,10E,14S,15S,18R,19R,20E,22R,23R,25S,26R,27R,30S,31R,33S,34S,35R)-3,5,7,9,19,23,25,27,31,33,34,35-dodecahydroxy-8,10,14,18,22,26,30-heptamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,20-dien-15-yl]-7-methyldec-6-enyl]-2-methylguanidine.

What is the SMILES notation for 1-[(Z,9S)-9-[(1S,3S,5S,7R,8S,9R,10E,14S,15S,18R,19R,20E,22R,23R,25S,26R,27R,30S,31R,33S,34S,35R)-3,5,7,9,19,23,25,27,31,33,34,35-dodecahydroxy-8,10,14,18,22,26,30-heptamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,20-dien-15-yl]-7-methyldec-6-enyl]-2-methylguanidine?

The canonical SMILES for 1-[(Z,9S)-9-[(1S,3S,5S,7R,8S,9R,10E,14S,15S,18R,19R,20E,22R,23R,25S,26R,27R,30S,31R,33S,34S,35R)-3,5,7,9,19,23,25,27,31,33,34,35-dodecahydroxy-8,10,14,18,22,26,30-heptamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,20-dien-15-yl]-7-methyldec-6-enyl]-2-methylguanidine is C/N=C(\N)NCCCCC/C=C(/C)C[C@H](C)[C@H]1OC(=O)[C@H](C)[C@H](O)/C=C/[C@@H](C)[C@H](O)C[C@H](O)[C@H](C)[C@H](O)CC[C@H](C)[C@H](O)C[C@]2(O)O[C@@H](C[C@@H](O)C[C@H](O)C[C@@H](O)[C@H](C)[C@@H](O)/C(C)=C/CC[C@@H]1C)C[C@@H](O)[C@@H]2O.

What is the InChIKey of 1-[(Z,9S)-9-[(1S,3S,5S,7R,8S,9R,10E,14S,15S,18R,19R,20E,22R,23R,25S,26R,27R,30S,31R,33S,34S,35R)-3,5,7,9,19,23,25,27,31,33,34,35-dodecahydroxy-8,10,14,18,22,26,30-heptamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,20-dien-15-yl]-7-methyldec-6-enyl]-2-methylguanidine?

The InChIKey is FNZCYSXFFUOIIL-QITKSETDSA-N. The full InChI is InChI=1S/C55H101N3O15/c1-31(16-13-11-12-14-23-58-54(56)57-10)24-36(6)51-35(5)18-15-17-34(4)50(68)38(8)46(64)27-41(60)25-40(59)26-42-28-48(66)52(69)55(71,73-42)30-49(67)33(3)20-21-43(61)37(7)47(65)29-45(63)32(2)19-22-44(62)39(9)53(70)72-51/h16-17,19,22,32-33,35-52,59-69,71H,11-15,18,20-21,23-30H2,1-10H3,(H3,56,57,58)/b22-19+,31-16-,34-17+/t32-,33+,35+,36+,37-,38+,39-,40+,41+,42+,43-,44-,45-,46-,47+,48-,49-,50+,51+,52+,55+/m1/s1.

What are the key properties of 1-[(Z,9S)-9-[(1S,3S,5S,7R,8S,9R,10E,14S,15S,18R,19R,20E,22R,23R,25S,26R,27R,30S,31R,33S,34S,35R)-3,5,7,9,19,23,25,27,31,33,34,35-dodecahydroxy-8,10,14,18,22,26,30-heptamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,20-dien-15-yl]-7-methyldec-6-enyl]-2-methylguanidine?

1-[(Z,9S)-9-[(1S,3S,5S,7R,8S,9R,10E,14S,15S,18R,19R,20E,22R,23R,25S,26R,27R,30S,31R,33S,34S,35R)-3,5,7,9,19,23,25,27,31,33,34,35-dodecahydroxy-8,10,14,18,22,26,30-heptamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,20-dien-15-yl]-7-methyldec-6-enyl]-2-methylguanidine has a molecular weight of 1044.42 g/mol, XLogP of 3.26, 9 rotatable bonds, 14 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(Z,9S)-9-[(1S,3S,5S,7R,8S,9R,10E,14S,15S,18R,19R,20E,22R,23R,25S,26R,27R,30S,31R,33S,34S,35R)-3,5,7,9,19,23,25,27,31,33,34,35-dodecahydroxy-8,10,14,18,22,26,30-heptamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,20-dien-15-yl]-7-methyldec-6-enyl]-2-methylguanidine is sourced from PubChem (CID 162921977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).