(4S,5R,10R,17R,18R,23R)-4,7,7,10,17,18,23-heptamethyl-24-oxahexacyclo[11.9.3.01,14.04,13.05,10.017,22]pentacosane-19,21-dione

C31H48O3 — CID 24867646

About (4S,5R,10R,17R,18R,23R)-4,7,7,10,17,18,23-heptamethyl-24-oxahexacyclo[11.9.3.01,14.04,13.05,10.017,22]pentacosane-19,21-dione

(4S,5R,10R,17R,18R,23R)-4,7,7,10,17,18,23-heptamethyl-24-oxahexacyclo[11.9.3.01,14.04,13.05,10.017,22]pentacosane-19,21-dione (PubChem CID 24867646) has the molecular formula C31H48O3 and a molecular weight of 468.72 g/mol. Its IUPAC name is (4S,5R,10R,17R,18R,23R)-4,7,7,10,17,18,23-heptamethyl-24-oxahexacyclo[11.9.3.01,14.04,13.05,10.017,22]pentacosane-19,21-dione.

Molecular Properties

• Compound Name: (4S,5R,10R,17R,18R,23R)-4,7,7,10,17,18,23-heptamethyl-24-oxahexacyclo[11.9.3.01,14.04,13.05,10.017,22]pentacosane-19,21-dione
• PubChem CID: 24867646
• Molecular Formula: C31H48O3
• Molecular Weight: 468.72 g/mol
• Exact Mass: 468.36
• IUPAC Name: (4S,5R,10R,17R,18R,23R)-4,7,7,10,17,18,23-heptamethyl-24-oxahexacyclo[11.9.3.01,14.04,13.05,10.017,22]pentacosane-19,21-dione
• SMILES: C[C@H]1OCC23CC[C@@]4(C)CCC(C)(C)C[C@H]4[C@]2(C)CCC12C3CC[C@@]1(C)C2C(=O)CC(=O)[C@@H]1C
• InChI: InChI=1S/C31H48O3/c1-19-21(32)16-22(33)25-28(19,6)9-8-23-30-14-12-27(5)11-10-26(3,4)17-24(27)29(30,7)13-15-31(23,25)20(2)34-18-30/h19-20,23-25H,8-18H2,1-7H3/t19-,20+,23?,24+,25?,27+,28+,29-,30?,31?/m0/s1
• InChIKey: NSWGAYVQHYDGCO-XQYSICCKSA-N
• XLogP: 7.01
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.72
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,5R,10R,17R,18R,23R)-4,7,7,10,17,18,23-heptamethyl-24-oxahexacyclo[11.9.3.01,14.04,13.05,10.017,22]pentacosane-19,21-dione?

The IUPAC name of (4S,5R,10R,17R,18R,23R)-4,7,7,10,17,18,23-heptamethyl-24-oxahexacyclo[11.9.3.01,14.04,13.05,10.017,22]pentacosane-19,21-dione (CID 24867646) is (4S,5R,10R,17R,18R,23R)-4,7,7,10,17,18,23-heptamethyl-24-oxahexacyclo[11.9.3.01,14.04,13.05,10.017,22]pentacosane-19,21-dione.

What is the SMILES notation for (4S,5R,10R,17R,18R,23R)-4,7,7,10,17,18,23-heptamethyl-24-oxahexacyclo[11.9.3.01,14.04,13.05,10.017,22]pentacosane-19,21-dione?

The canonical SMILES for (4S,5R,10R,17R,18R,23R)-4,7,7,10,17,18,23-heptamethyl-24-oxahexacyclo[11.9.3.01,14.04,13.05,10.017,22]pentacosane-19,21-dione is C[C@H]1OCC23CC[C@@]4(C)CCC(C)(C)C[C@H]4[C@]2(C)CCC12C3CC[C@@]1(C)C2C(=O)CC(=O)[C@@H]1C.

What is the InChIKey of (4S,5R,10R,17R,18R,23R)-4,7,7,10,17,18,23-heptamethyl-24-oxahexacyclo[11.9.3.01,14.04,13.05,10.017,22]pentacosane-19,21-dione?

The InChIKey is NSWGAYVQHYDGCO-XQYSICCKSA-N. The full InChI is InChI=1S/C31H48O3/c1-19-21(32)16-22(33)25-28(19,6)9-8-23-30-14-12-27(5)11-10-26(3,4)17-24(27)29(30,7)13-15-31(23,25)20(2)34-18-30/h19-20,23-25H,8-18H2,1-7H3/t19-,20+,23?,24+,25?,27+,28+,29-,30?,31?/m0/s1.

What are the key properties of (4S,5R,10R,17R,18R,23R)-4,7,7,10,17,18,23-heptamethyl-24-oxahexacyclo[11.9.3.01,14.04,13.05,10.017,22]pentacosane-19,21-dione?

(4S,5R,10R,17R,18R,23R)-4,7,7,10,17,18,23-heptamethyl-24-oxahexacyclo[11.9.3.01,14.04,13.05,10.017,22]pentacosane-19,21-dione has a molecular weight of 468.72 g/mol, XLogP of 7.01, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R,10R,17R,18R,23R)-4,7,7,10,17,18,23-heptamethyl-24-oxahexacyclo[11.9.3.01,14.04,13.05,10.017,22]pentacosane-19,21-dione is sourced from PubChem (CID 24867646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).