[(2R,4aR,4bR,6aR,8R,10aR,10bS)-4a,6a-dimethyl-8-[(2S)-6-methylheptan-2-yl]-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11-tetradecahydrochrysen-2-yl] 2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxochromen-7-yl]oxyacetate

C49H64O7 — CID 97045499

About [(2R,4aR,4bR,6aR,8R,10aR,10bS)-4a,6a-dimethyl-8-[(2S)-6-methylheptan-2-yl]-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11-tetradecahydrochrysen-2-yl] 2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxochromen-7-yl]oxyacetate

[(2R,4aR,4bR,6aR,8R,10aR,10bS)-4a,6a-dimethyl-8-[(2S)-6-methylheptan-2-yl]-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11-tetradecahydrochrysen-2-yl] 2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxochromen-7-yl]oxyacetate (PubChem CID 97045499) has the molecular formula C49H64O7 and a molecular weight of 765.04 g/mol. Its IUPAC name is [(2R,4aR,4bR,6aR,8R,10aR,10bS)-4a,6a-dimethyl-8-[(2S)-6-methylheptan-2-yl]-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11-tetradecahydrochrysen-2-yl] 2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxochromen-7-yl]oxyacetate.

Molecular Properties

• Compound Name: [(2R,4aR,4bR,6aR,8R,10aR,10bS)-4a,6a-dimethyl-8-[(2S)-6-methylheptan-2-yl]-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11-tetradecahydrochrysen-2-yl] 2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxochromen-7-yl]oxyacetate
• PubChem CID: 97045499
• Molecular Formula: C49H64O7
• Molecular Weight: 765.04 g/mol
• Exact Mass: 764.47
• IUPAC Name: [(2R,4aR,4bR,6aR,8R,10aR,10bS)-4a,6a-dimethyl-8-[(2S)-6-methylheptan-2-yl]-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11-tetradecahydrochrysen-2-yl] 2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxochromen-7-yl]oxyacetate
• SMILES: Cc1oc2cc(OCC(=O)O[C@@H]3CC[C@@]4(C)C(=CC[C@H]5[C@H]6CC[C@@H]([C@@H](C)CCCC(C)C)C[C@@]6(C)CC[C@H]54)C3)ccc2c(=O)c1-c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C49H64O7/c1-30(2)9-7-10-31(3)34-11-17-40-38-15-13-35-26-37(19-22-49(35,6)41(38)20-21-48(40,5)28-34)56-45(50)29-54-36-14-16-39-43(27-36)55-32(4)46(47(39)51)33-12-18-42-44(25-33)53-24-8-23-52-42/h12-14,16,18,25,27,30-31,34,37-38,40-41H,7-11,15,17,19-24,26,28-29H2,1-6H3/t31-,34+,37+,38-,40+,41+,48+,49-/m0/s1
• InChIKey: NIRILJPLVKOJKG-IUDWLRACSA-N
• XLogP: 11.65
• TPSA: 84.20 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.04
LogP ≤ 5	11.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,4aR,4bR,6aR,8R,10aR,10bS)-4a,6a-dimethyl-8-[(2S)-6-methylheptan-2-yl]-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11-tetradecahydrochrysen-2-yl] 2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxochromen-7-yl]oxyacetate?

The IUPAC name of [(2R,4aR,4bR,6aR,8R,10aR,10bS)-4a,6a-dimethyl-8-[(2S)-6-methylheptan-2-yl]-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11-tetradecahydrochrysen-2-yl] 2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxochromen-7-yl]oxyacetate (CID 97045499) is [(2R,4aR,4bR,6aR,8R,10aR,10bS)-4a,6a-dimethyl-8-[(2S)-6-methylheptan-2-yl]-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11-tetradecahydrochrysen-2-yl] 2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxochromen-7-yl]oxyacetate.

What is the SMILES notation for [(2R,4aR,4bR,6aR,8R,10aR,10bS)-4a,6a-dimethyl-8-[(2S)-6-methylheptan-2-yl]-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11-tetradecahydrochrysen-2-yl] 2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxochromen-7-yl]oxyacetate?

The canonical SMILES for [(2R,4aR,4bR,6aR,8R,10aR,10bS)-4a,6a-dimethyl-8-[(2S)-6-methylheptan-2-yl]-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11-tetradecahydrochrysen-2-yl] 2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxochromen-7-yl]oxyacetate is Cc1oc2cc(OCC(=O)O[C@@H]3CC[C@@]4(C)C(=CC[C@H]5[C@H]6CC[C@@H]([C@@H](C)CCCC(C)C)C[C@@]6(C)CC[C@H]54)C3)ccc2c(=O)c1-c1ccc2c(c1)OCCCO2.

What is the InChIKey of [(2R,4aR,4bR,6aR,8R,10aR,10bS)-4a,6a-dimethyl-8-[(2S)-6-methylheptan-2-yl]-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11-tetradecahydrochrysen-2-yl] 2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxochromen-7-yl]oxyacetate?

The InChIKey is NIRILJPLVKOJKG-IUDWLRACSA-N. The full InChI is InChI=1S/C49H64O7/c1-30(2)9-7-10-31(3)34-11-17-40-38-15-13-35-26-37(19-22-49(35,6)41(38)20-21-48(40,5)28-34)56-45(50)29-54-36-14-16-39-43(27-36)55-32(4)46(47(39)51)33-12-18-42-44(25-33)53-24-8-23-52-42/h12-14,16,18,25,27,30-31,34,37-38,40-41H,7-11,15,17,19-24,26,28-29H2,1-6H3/t31-,34+,37+,38-,40+,41+,48+,49-/m0/s1.

What are the key properties of [(2R,4aR,4bR,6aR,8R,10aR,10bS)-4a,6a-dimethyl-8-[(2S)-6-methylheptan-2-yl]-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11-tetradecahydrochrysen-2-yl] 2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxochromen-7-yl]oxyacetate?

[(2R,4aR,4bR,6aR,8R,10aR,10bS)-4a,6a-dimethyl-8-[(2S)-6-methylheptan-2-yl]-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11-tetradecahydrochrysen-2-yl] 2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxochromen-7-yl]oxyacetate has a molecular weight of 765.04 g/mol, XLogP of 11.65, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4aR,4bR,6aR,8R,10aR,10bS)-4a,6a-dimethyl-8-[(2S)-6-methylheptan-2-yl]-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11-tetradecahydrochrysen-2-yl] 2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxochromen-7-yl]oxyacetate is sourced from PubChem (CID 97045499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).