[(2R,4aR,6R,7R,8S,8aR)-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-phenyl-8-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-oxopentanoate

C56H80O15 — CID 11607678

About [(2R,4aR,6R,7R,8S,8aR)-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-phenyl-8-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-oxopentanoate

[(2R,4aR,6R,7R,8S,8aR)-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-phenyl-8-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-oxopentanoate (PubChem CID 11607678) has the molecular formula C56H80O15 and a molecular weight of 993.24 g/mol. Its IUPAC name is [(2R,4aR,6R,7R,8S,8aR)-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-phenyl-8-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-oxopentanoate.

Molecular Properties

• Compound Name: [(2R,4aR,6R,7R,8S,8aR)-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-phenyl-8-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-oxopentanoate
• PubChem CID: 11607678
• Molecular Formula: C56H80O15
• Molecular Weight: 993.24 g/mol
• Exact Mass: 992.55
• IUPAC Name: [(2R,4aR,6R,7R,8S,8aR)-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-phenyl-8-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-oxopentanoate
• SMILES: CC(=O)CCC(=O)O[C@H]1[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H]([C@H](C)CCCC(C)C)[C@@]5(C)CC[C@@H]43)C2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]1O[C@@H]1OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C56H80O15/c1-31(2)14-13-15-32(3)41-21-22-42-40-20-19-38-28-39(24-26-55(38,8)43(40)25-27-56(41,42)9)67-54-51(69-46(61)23-18-33(4)57)49(47-45(68-54)30-62-52(70-47)37-16-11-10-12-17-37)71-53-50(66-36(7)60)48(65-35(6)59)44(29-63-53)64-34(5)58/h10-12,16-17,19,31-32,39-45,47-54H,13-15,18,20-30H2,1-9H3/t32-,39+,40+,41-,42+,43+,44-,45-,47-,48+,49+,50-,51-,52-,53+,54-,55+,56-/m1/s1
• InChIKey: PFTSJFKHBWQKIZ-WRXPPPOCSA-N
• XLogP: 9.07
• TPSA: 177.65 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	993.24
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,4aR,6R,7R,8S,8aR)-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-phenyl-8-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-oxopentanoate?

The IUPAC name of [(2R,4aR,6R,7R,8S,8aR)-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-phenyl-8-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-oxopentanoate (CID 11607678) is [(2R,4aR,6R,7R,8S,8aR)-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-phenyl-8-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-oxopentanoate.

What is the SMILES notation for [(2R,4aR,6R,7R,8S,8aR)-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-phenyl-8-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-oxopentanoate?

The canonical SMILES for [(2R,4aR,6R,7R,8S,8aR)-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-phenyl-8-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-oxopentanoate is CC(=O)CCC(=O)O[C@H]1[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H]([C@H](C)CCCC(C)C)[C@@]5(C)CC[C@@H]43)C2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]1O[C@@H]1OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(2R,4aR,6R,7R,8S,8aR)-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-phenyl-8-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-oxopentanoate?

The InChIKey is PFTSJFKHBWQKIZ-WRXPPPOCSA-N. The full InChI is InChI=1S/C56H80O15/c1-31(2)14-13-15-32(3)41-21-22-42-40-20-19-38-28-39(24-26-55(38,8)43(40)25-27-56(41,42)9)67-54-51(69-46(61)23-18-33(4)57)49(47-45(68-54)30-62-52(70-47)37-16-11-10-12-17-37)71-53-50(66-36(7)60)48(65-35(6)59)44(29-63-53)64-34(5)58/h10-12,16-17,19,31-32,39-45,47-54H,13-15,18,20-30H2,1-9H3/t32-,39+,40+,41-,42+,43+,44-,45-,47-,48+,49+,50-,51-,52-,53+,54-,55+,56-/m1/s1.

What are the key properties of [(2R,4aR,6R,7R,8S,8aR)-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-phenyl-8-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-oxopentanoate?

[(2R,4aR,6R,7R,8S,8aR)-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-phenyl-8-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-oxopentanoate has a molecular weight of 993.24 g/mol, XLogP of 9.07, 17 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4aR,6R,7R,8S,8aR)-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-phenyl-8-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-oxopentanoate is sourced from PubChem (CID 11607678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).