[(1R,4S,7S,9aS,11aS)-4,7-dihydroxy-9a,11a-dimethyl-1,2,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydronaphtho[1,2-g][1]benzofuran-1-yl] acetate;[(1R,4S,7S,9aR,11aS)-4,7-dihydroxy-9a,11a-dimethyl-1,2,3a,3b,4,6,7,8,9,9b,10,11-dodecahydronaphtho[1,2-g][1]benzofuran-1-yl] acetate;methane

C41H66O10 — CID 162245663

About [(1R,4S,7S,9aS,11aS)-4,7-dihydroxy-9a,11a-dimethyl-1,2,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydronaphtho[1,2-g][1]benzofuran-1-yl] acetate;[(1R,4S,7S,9aR,11aS)-4,7-dihydroxy-9a,11a-dimethyl-1,2,3a,3b,4,6,7,8,9,9b,10,11-dodecahydronaphtho[1,2-g][1]benzofuran-1-yl] acetate;methane

[(1R,4S,7S,9aS,11aS)-4,7-dihydroxy-9a,11a-dimethyl-1,2,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydronaphtho[1,2-g][1]benzofuran-1-yl] acetate;[(1R,4S,7S,9aR,11aS)-4,7-dihydroxy-9a,11a-dimethyl-1,2,3a,3b,4,6,7,8,9,9b,10,11-dodecahydronaphtho[1,2-g][1]benzofuran-1-yl] acetate;methane (PubChem CID 162245663) has the molecular formula C41H66O10 and a molecular weight of 718.97 g/mol. Its IUPAC name is [(1R,4S,7S,9aS,11aS)-4,7-dihydroxy-9a,11a-dimethyl-1,2,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydronaphtho[1,2-g][1]benzofuran-1-yl] acetate;[(1R,4S,7S,9aR,11aS)-4,7-dihydroxy-9a,11a-dimethyl-1,2,3a,3b,4,6,7,8,9,9b,10,11-dodecahydronaphtho[1,2-g][1]benzofuran-1-yl] acetate;methane.

Molecular Properties

• Compound Name: [(1R,4S,7S,9aS,11aS)-4,7-dihydroxy-9a,11a-dimethyl-1,2,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydronaphtho[1,2-g][1]benzofuran-1-yl] acetate;[(1R,4S,7S,9aR,11aS)-4,7-dihydroxy-9a,11a-dimethyl-1,2,3a,3b,4,6,7,8,9,9b,10,11-dodecahydronaphtho[1,2-g][1]benzofuran-1-yl] acetate;methane
• PubChem CID: 162245663
• Molecular Formula: C41H66O10
• Molecular Weight: 718.97 g/mol
• Exact Mass: 718.47
• IUPAC Name: [(1R,4S,7S,9aS,11aS)-4,7-dihydroxy-9a,11a-dimethyl-1,2,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydronaphtho[1,2-g][1]benzofuran-1-yl] acetate;[(1R,4S,7S,9aR,11aS)-4,7-dihydroxy-9a,11a-dimethyl-1,2,3a,3b,4,6,7,8,9,9b,10,11-dodecahydronaphtho[1,2-g][1]benzofuran-1-yl] acetate;methane
• SMILES: C.CC(=O)O[C@H]1COC2C3C(O)C=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C.CC(=O)O[C@H]1COC2C3C(O)CC4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C20H32O5.C20H30O5.CH4/c2*1-11(21)25-16-10-24-18-17-14(5-7-20(16,18)3)19(2)6-4-13(22)8-12(19)9-15(17)23;/h12-18,22-23H,4-10H2,1-3H3;9,13-18,22-23H,4-8,10H2,1-3H3;1H4/t12?,13-,14?,15?,16-,17?,18?,19-,20+;13-,14?,15?,16-,17?,18?,19-,20+;/m00./s1
• InChIKey: ZXHKGXPKKJCTNU-UAEGSUNHSA-N
• XLogP: 5.12
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.97
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,4S,7S,9aS,11aS)-4,7-dihydroxy-9a,11a-dimethyl-1,2,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydronaphtho[1,2-g][1]benzofuran-1-yl] acetate;[(1R,4S,7S,9aR,11aS)-4,7-dihydroxy-9a,11a-dimethyl-1,2,3a,3b,4,6,7,8,9,9b,10,11-dodecahydronaphtho[1,2-g][1]benzofuran-1-yl] acetate;methane?

The IUPAC name of [(1R,4S,7S,9aS,11aS)-4,7-dihydroxy-9a,11a-dimethyl-1,2,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydronaphtho[1,2-g][1]benzofuran-1-yl] acetate;[(1R,4S,7S,9aR,11aS)-4,7-dihydroxy-9a,11a-dimethyl-1,2,3a,3b,4,6,7,8,9,9b,10,11-dodecahydronaphtho[1,2-g][1]benzofuran-1-yl] acetate;methane (CID 162245663) is [(1R,4S,7S,9aS,11aS)-4,7-dihydroxy-9a,11a-dimethyl-1,2,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydronaphtho[1,2-g][1]benzofuran-1-yl] acetate;[(1R,4S,7S,9aR,11aS)-4,7-dihydroxy-9a,11a-dimethyl-1,2,3a,3b,4,6,7,8,9,9b,10,11-dodecahydronaphtho[1,2-g][1]benzofuran-1-yl] acetate;methane.

What is the SMILES notation for [(1R,4S,7S,9aS,11aS)-4,7-dihydroxy-9a,11a-dimethyl-1,2,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydronaphtho[1,2-g][1]benzofuran-1-yl] acetate;[(1R,4S,7S,9aR,11aS)-4,7-dihydroxy-9a,11a-dimethyl-1,2,3a,3b,4,6,7,8,9,9b,10,11-dodecahydronaphtho[1,2-g][1]benzofuran-1-yl] acetate;methane?

The canonical SMILES for [(1R,4S,7S,9aS,11aS)-4,7-dihydroxy-9a,11a-dimethyl-1,2,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydronaphtho[1,2-g][1]benzofuran-1-yl] acetate;[(1R,4S,7S,9aR,11aS)-4,7-dihydroxy-9a,11a-dimethyl-1,2,3a,3b,4,6,7,8,9,9b,10,11-dodecahydronaphtho[1,2-g][1]benzofuran-1-yl] acetate;methane is C.CC(=O)O[C@H]1COC2C3C(O)C=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C.CC(=O)O[C@H]1COC2C3C(O)CC4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C.

What is the InChIKey of [(1R,4S,7S,9aS,11aS)-4,7-dihydroxy-9a,11a-dimethyl-1,2,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydronaphtho[1,2-g][1]benzofuran-1-yl] acetate;[(1R,4S,7S,9aR,11aS)-4,7-dihydroxy-9a,11a-dimethyl-1,2,3a,3b,4,6,7,8,9,9b,10,11-dodecahydronaphtho[1,2-g][1]benzofuran-1-yl] acetate;methane?

The InChIKey is ZXHKGXPKKJCTNU-UAEGSUNHSA-N. The full InChI is InChI=1S/C20H32O5.C20H30O5.CH4/c2*1-11(21)25-16-10-24-18-17-14(5-7-20(16,18)3)19(2)6-4-13(22)8-12(19)9-15(17)23;/h12-18,22-23H,4-10H2,1-3H3;9,13-18,22-23H,4-8,10H2,1-3H3;1H4/t12?,13-,14?,15?,16-,17?,18?,19-,20+;13-,14?,15?,16-,17?,18?,19-,20+;/m00./s1.

What are the key properties of [(1R,4S,7S,9aS,11aS)-4,7-dihydroxy-9a,11a-dimethyl-1,2,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydronaphtho[1,2-g][1]benzofuran-1-yl] acetate;[(1R,4S,7S,9aR,11aS)-4,7-dihydroxy-9a,11a-dimethyl-1,2,3a,3b,4,6,7,8,9,9b,10,11-dodecahydronaphtho[1,2-g][1]benzofuran-1-yl] acetate;methane?

[(1R,4S,7S,9aS,11aS)-4,7-dihydroxy-9a,11a-dimethyl-1,2,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydronaphtho[1,2-g][1]benzofuran-1-yl] acetate;[(1R,4S,7S,9aR,11aS)-4,7-dihydroxy-9a,11a-dimethyl-1,2,3a,3b,4,6,7,8,9,9b,10,11-dodecahydronaphtho[1,2-g][1]benzofuran-1-yl] acetate;methane has a molecular weight of 718.97 g/mol, XLogP of 5.12, 2 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,4S,7S,9aS,11aS)-4,7-dihydroxy-9a,11a-dimethyl-1,2,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydronaphtho[1,2-g][1]benzofuran-1-yl] acetate;[(1R,4S,7S,9aR,11aS)-4,7-dihydroxy-9a,11a-dimethyl-1,2,3a,3b,4,6,7,8,9,9b,10,11-dodecahydronaphtho[1,2-g][1]benzofuran-1-yl] acetate;methane is sourced from PubChem (CID 162245663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).