7-[(2R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,14-dimethyl-19,21-dioxahexacyclo[13.6.2.01,14.02,11.05,10.016,20]tricosan-18-one

C30H46O8 — CID 45050635

About 7-[(2R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,14-dimethyl-19,21-dioxahexacyclo[13.6.2.01,14.02,11.05,10.016,20]tricosan-18-one

7-[(2R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,14-dimethyl-19,21-dioxahexacyclo[13.6.2.01,14.02,11.05,10.016,20]tricosan-18-one (PubChem CID 45050635) has the molecular formula C30H46O8 and a molecular weight of 534.69 g/mol. Its IUPAC name is 7-[(2R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,14-dimethyl-19,21-dioxahexacyclo[13.6.2.01,14.02,11.05,10.016,20]tricosan-18-one.

Molecular Properties

• Compound Name: 7-[(2R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,14-dimethyl-19,21-dioxahexacyclo[13.6.2.01,14.02,11.05,10.016,20]tricosan-18-one
• PubChem CID: 45050635
• Molecular Formula: C30H46O8
• Molecular Weight: 534.69 g/mol
• Exact Mass: 534.32
• IUPAC Name: 7-[(2R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,14-dimethyl-19,21-dioxahexacyclo[13.6.2.01,14.02,11.05,10.016,20]tricosan-18-one
• SMILES: COC1C(O)C(C)O[C@@H](OC2CCC3(C)C(CCC4C3CCC3(C)C5CCC43OC3OC(=O)CC35)C2)C1O
• InChI: InChI=1S/C30H46O8/c1-15-23(32)25(34-4)24(33)27(35-15)36-17-7-10-28(2)16(13-17)5-6-21-20(28)8-11-29(3)19-9-12-30(21,29)38-26-18(19)14-22(31)37-26/h15-21,23-27,32-33H,5-14H2,1-4H3/t15?,16?,17?,18?,19?,20?,21?,23?,24?,25?,26?,27-,28?,29?,30?/m0/s1
• InChIKey: ADDYOHTYICXYDD-YDOBVXOBSA-N
• XLogP: 3.55
• TPSA: 103.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.69
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,14-dimethyl-19,21-dioxahexacyclo[13.6.2.01,14.02,11.05,10.016,20]tricosan-18-one?

The IUPAC name of 7-[(2R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,14-dimethyl-19,21-dioxahexacyclo[13.6.2.01,14.02,11.05,10.016,20]tricosan-18-one (CID 45050635) is 7-[(2R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,14-dimethyl-19,21-dioxahexacyclo[13.6.2.01,14.02,11.05,10.016,20]tricosan-18-one.

What is the SMILES notation for 7-[(2R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,14-dimethyl-19,21-dioxahexacyclo[13.6.2.01,14.02,11.05,10.016,20]tricosan-18-one?

The canonical SMILES for 7-[(2R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,14-dimethyl-19,21-dioxahexacyclo[13.6.2.01,14.02,11.05,10.016,20]tricosan-18-one is COC1C(O)C(C)O[C@@H](OC2CCC3(C)C(CCC4C3CCC3(C)C5CCC43OC3OC(=O)CC35)C2)C1O.

What is the InChIKey of 7-[(2R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,14-dimethyl-19,21-dioxahexacyclo[13.6.2.01,14.02,11.05,10.016,20]tricosan-18-one?

The InChIKey is ADDYOHTYICXYDD-YDOBVXOBSA-N. The full InChI is InChI=1S/C30H46O8/c1-15-23(32)25(34-4)24(33)27(35-15)36-17-7-10-28(2)16(13-17)5-6-21-20(28)8-11-29(3)19-9-12-30(21,29)38-26-18(19)14-22(31)37-26/h15-21,23-27,32-33H,5-14H2,1-4H3/t15?,16?,17?,18?,19?,20?,21?,23?,24?,25?,26?,27-,28?,29?,30?/m0/s1.

What are the key properties of 7-[(2R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,14-dimethyl-19,21-dioxahexacyclo[13.6.2.01,14.02,11.05,10.016,20]tricosan-18-one?

7-[(2R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,14-dimethyl-19,21-dioxahexacyclo[13.6.2.01,14.02,11.05,10.016,20]tricosan-18-one has a molecular weight of 534.69 g/mol, XLogP of 3.55, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,14-dimethyl-19,21-dioxahexacyclo[13.6.2.01,14.02,11.05,10.016,20]tricosan-18-one is sourced from PubChem (CID 45050635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).