2-[2,3-dihydroxy-4-(hydroxymethyl)-6-[[(10R,14S,16S,20S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl]oxy]-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-6-methyloxane-3,4,5-triol

C46H75NO14 — CID 121369003

About 2-[2,3-dihydroxy-4-(hydroxymethyl)-6-[[(10R,14S,16S,20S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl]oxy]-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-6-methyloxane-3,4,5-triol

2-[2,3-dihydroxy-4-(hydroxymethyl)-6-[[(10R,14S,16S,20S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl]oxy]-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-6-methyloxane-3,4,5-triol (PubChem CID 121369003) has the molecular formula C46H75NO14 and a molecular weight of 866.10 g/mol. Its IUPAC name is 2-[2,3-dihydroxy-4-(hydroxymethyl)-6-[[(10R,14S,16S,20S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl]oxy]-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[2,3-dihydroxy-4-(hydroxymethyl)-6-[[(10R,14S,16S,20S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl]oxy]-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-6-methyloxane-3,4,5-triol
• PubChem CID: 121369003
• Molecular Formula: C46H75NO14
• Molecular Weight: 866.10 g/mol
• Exact Mass: 865.52
• IUPAC Name: 2-[2,3-dihydroxy-4-(hydroxymethyl)-6-[[(10R,14S,16S,20S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl]oxy]-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-6-methyloxane-3,4,5-triol
• SMILES: CC1OC(OC2C(OC3CC[C@@]4(C)C(=CCC5C6CC7C(C(C)C8CC[C@H](C)CN87)[C@@]6(C)CCC54)C3)CC(CO)C(O)(OC3OC(C)C(O)C(O)C3O)C2O)C(O)C(O)C1O
• InChI: InChI=1S/C46H75NO14/c1-20-7-10-30-21(2)33-31(47(30)18-20)17-29-27-9-8-24-15-26(11-13-44(24,5)28(27)12-14-45(29,33)6)59-32-16-25(19-48)46(56,61-43-39(54)37(52)35(50)23(4)58-43)41(55)40(32)60-42-38(53)36(51)34(49)22(3)57-42/h8,20-23,25-43,48-56H,7,9-19H2,1-6H3/t20-,21?,22?,23?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44-,45-,46?/m0/s1
• InChIKey: GQRSOWHEACRCQO-GKTIBMJQSA-N
• XLogP: 1.17
• TPSA: 231.46 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	866.10
LogP ≤ 5	1.17
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dihydroxy-4-(hydroxymethyl)-6-[[(10R,14S,16S,20S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl]oxy]-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-6-methyloxane-3,4,5-triol?

The IUPAC name of 2-[2,3-dihydroxy-4-(hydroxymethyl)-6-[[(10R,14S,16S,20S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl]oxy]-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-6-methyloxane-3,4,5-triol (CID 121369003) is 2-[2,3-dihydroxy-4-(hydroxymethyl)-6-[[(10R,14S,16S,20S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl]oxy]-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-6-methyloxane-3,4,5-triol.

What is the SMILES notation for 2-[2,3-dihydroxy-4-(hydroxymethyl)-6-[[(10R,14S,16S,20S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl]oxy]-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-6-methyloxane-3,4,5-triol?

The canonical SMILES for 2-[2,3-dihydroxy-4-(hydroxymethyl)-6-[[(10R,14S,16S,20S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl]oxy]-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-6-methyloxane-3,4,5-triol is CC1OC(OC2C(OC3CC[C@@]4(C)C(=CCC5C6CC7C(C(C)C8CC[C@H](C)CN87)[C@@]6(C)CCC54)C3)CC(CO)C(O)(OC3OC(C)C(O)C(O)C3O)C2O)C(O)C(O)C1O.

What is the InChIKey of 2-[2,3-dihydroxy-4-(hydroxymethyl)-6-[[(10R,14S,16S,20S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl]oxy]-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-6-methyloxane-3,4,5-triol?

The InChIKey is GQRSOWHEACRCQO-GKTIBMJQSA-N. The full InChI is InChI=1S/C46H75NO14/c1-20-7-10-30-21(2)33-31(47(30)18-20)17-29-27-9-8-24-15-26(11-13-44(24,5)28(27)12-14-45(29,33)6)59-32-16-25(19-48)46(56,61-43-39(54)37(52)35(50)23(4)58-43)41(55)40(32)60-42-38(53)36(51)34(49)22(3)57-42/h8,20-23,25-43,48-56H,7,9-19H2,1-6H3/t20-,21?,22?,23?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44-,45-,46?/m0/s1.

What are the key properties of 2-[2,3-dihydroxy-4-(hydroxymethyl)-6-[[(10R,14S,16S,20S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl]oxy]-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-6-methyloxane-3,4,5-triol?

2-[2,3-dihydroxy-4-(hydroxymethyl)-6-[[(10R,14S,16S,20S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl]oxy]-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-6-methyloxane-3,4,5-triol has a molecular weight of 866.10 g/mol, XLogP of 1.17, 7 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,3-dihydroxy-4-(hydroxymethyl)-6-[[(10R,14S,16S,20S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl]oxy]-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 121369003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).