2-[2-hydroxy-6-(hydroxymethyl)-4-[(5'R,6R,7S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-6-methyloxane-3,4,5-triol

C46H75NO14 — CID 121371614

About 2-[2-hydroxy-6-(hydroxymethyl)-4-[(5'R,6R,7S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-6-methyloxane-3,4,5-triol

2-[2-hydroxy-6-(hydroxymethyl)-4-[(5'R,6R,7S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-6-methyloxane-3,4,5-triol (PubChem CID 121371614) has the molecular formula C46H75NO14 and a molecular weight of 866.10 g/mol. Its IUPAC name is 2-[2-hydroxy-6-(hydroxymethyl)-4-[(5'R,6R,7S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-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-hydroxy-6-(hydroxymethyl)-4-[(5'R,6R,7S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-6-methyloxane-3,4,5-triol
• PubChem CID: 121371614
• Molecular Formula: C46H75NO14
• Molecular Weight: 866.10 g/mol
• Exact Mass: 865.52
• IUPAC Name: 2-[2-hydroxy-6-(hydroxymethyl)-4-[(5'R,6R,7S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-6-methyloxane-3,4,5-triol
• SMILES: CC1OC(OC2C(CO)CC(OC3CCC4(C)C(=CCC5C4CCC4(C)C5CC5O[C@]6(CC[C@@H](C)CN6)C(C)C54)C3)C(OC3OC(C)C(O)C(O)C3O)C2O)C(O)C(O)C1O
• InChI: InChI=1S/C46H75NO14/c1-20-9-14-46(47-18-20)21(2)32-30(61-46)17-29-27-8-7-25-16-26(10-12-44(25,5)28(27)11-13-45(29,32)6)58-31-15-24(19-48)40(59-42-37(53)35(51)33(49)22(3)56-42)39(55)41(31)60-43-38(54)36(52)34(50)23(4)57-43/h7,20-24,26-43,47-55H,8-19H2,1-6H3/t20-,21?,22?,23?,24?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46-/m1/s1
• InChIKey: QOWUPVBNNQOXAP-DLTPXUJBSA-N
• XLogP: 1.48
• TPSA: 229.25 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	1.48
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-6-(hydroxymethyl)-4-[(5'R,6R,7S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-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-hydroxy-6-(hydroxymethyl)-4-[(5'R,6R,7S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-6-methyloxane-3,4,5-triol (CID 121371614) is 2-[2-hydroxy-6-(hydroxymethyl)-4-[(5'R,6R,7S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-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-hydroxy-6-(hydroxymethyl)-4-[(5'R,6R,7S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-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-hydroxy-6-(hydroxymethyl)-4-[(5'R,6R,7S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-6-methyloxane-3,4,5-triol is CC1OC(OC2C(CO)CC(OC3CCC4(C)C(=CCC5C4CCC4(C)C5CC5O[C@]6(CC[C@@H](C)CN6)C(C)C54)C3)C(OC3OC(C)C(O)C(O)C3O)C2O)C(O)C(O)C1O.

What is the InChIKey of 2-[2-hydroxy-6-(hydroxymethyl)-4-[(5'R,6R,7S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-6-methyloxane-3,4,5-triol?

The InChIKey is QOWUPVBNNQOXAP-DLTPXUJBSA-N. The full InChI is InChI=1S/C46H75NO14/c1-20-9-14-46(47-18-20)21(2)32-30(61-46)17-29-27-8-7-25-16-26(10-12-44(25,5)28(27)11-13-45(29,32)6)58-31-15-24(19-48)40(59-42-37(53)35(51)33(49)22(3)56-42)39(55)41(31)60-43-38(54)36(52)34(50)23(4)57-43/h7,20-24,26-43,47-55H,8-19H2,1-6H3/t20-,21?,22?,23?,24?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46-/m1/s1.

What are the key properties of 2-[2-hydroxy-6-(hydroxymethyl)-4-[(5'R,6R,7S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-6-methyloxane-3,4,5-triol?

2-[2-hydroxy-6-(hydroxymethyl)-4-[(5'R,6R,7S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-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 1.48, 7 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-hydroxy-6-(hydroxymethyl)-4-[(5'R,6R,7S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 121371614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).