[(5aS,6R,8S,10S,11aR)-6-acetyloxy-2-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-3-methoxy-5,5a,6,7,8,9,10,11,11a,12-decahydrocycloocta[b]naphthalen-8-yl] 2-[3-(hydroxymethyl)phenyl]acetate

C35H40O9 — CID 162831476

About [(5aS,6R,8S,10S,11aR)-6-acetyloxy-2-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-3-methoxy-5,5a,6,7,8,9,10,11,11a,12-decahydrocycloocta[b]naphthalen-8-yl] 2-[3-(hydroxymethyl)phenyl]acetate

[(5aS,6R,8S,10S,11aR)-6-acetyloxy-2-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-3-methoxy-5,5a,6,7,8,9,10,11,11a,12-decahydrocycloocta[b]naphthalen-8-yl] 2-[3-(hydroxymethyl)phenyl]acetate (PubChem CID 162831476) has the molecular formula C35H40O9 and a molecular weight of 604.70 g/mol. Its IUPAC name is [(5aS,6R,8S,10S,11aR)-6-acetyloxy-2-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-3-methoxy-5,5a,6,7,8,9,10,11,11a,12-decahydrocycloocta[b]naphthalen-8-yl] 2-[3-(hydroxymethyl)phenyl]acetate.

Molecular Properties

• Compound Name: [(5aS,6R,8S,10S,11aR)-6-acetyloxy-2-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-3-methoxy-5,5a,6,7,8,9,10,11,11a,12-decahydrocycloocta[b]naphthalen-8-yl] 2-[3-(hydroxymethyl)phenyl]acetate
• PubChem CID: 162831476
• Molecular Formula: C35H40O9
• Molecular Weight: 604.70 g/mol
• Exact Mass: 604.27
• IUPAC Name: [(5aS,6R,8S,10S,11aR)-6-acetyloxy-2-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-3-methoxy-5,5a,6,7,8,9,10,11,11a,12-decahydrocycloocta[b]naphthalen-8-yl] 2-[3-(hydroxymethyl)phenyl]acetate
• SMILES: COc1cc([C@@H]2C[C@H](OC(=O)Cc3cccc(CO)c3)C[C@@H](OC(C)=O)[C@H]3Cc4cc(OC)c(O)cc4C[C@H]3C2)ccc1O
• InChI: InChI=1S/C35H40O9/c1-20(37)43-32-18-28(44-35(40)10-21-5-4-6-22(9-21)19-36)13-24(23-7-8-30(38)33(16-23)41-2)11-27-12-25-15-31(39)34(42-3)17-26(25)14-29(27)32/h4-9,15-17,24,27-29,32,36,38-39H,10-14,18-19H2,1-3H3/t24-,27+,28-,29-,32+/m0/s1
• InChIKey: HCVGAHDNZYJSNH-SXCMPDLHSA-N
• XLogP: 4.99
• TPSA: 131.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.70
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(5aS,6R,8S,10S,11aR)-6-acetyloxy-2-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-3-methoxy-5,5a,6,7,8,9,10,11,11a,12-decahydrocycloocta[b]naphthalen-8-yl] 2-[3-(hydroxymethyl)phenyl]acetate?

The IUPAC name of [(5aS,6R,8S,10S,11aR)-6-acetyloxy-2-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-3-methoxy-5,5a,6,7,8,9,10,11,11a,12-decahydrocycloocta[b]naphthalen-8-yl] 2-[3-(hydroxymethyl)phenyl]acetate (CID 162831476) is [(5aS,6R,8S,10S,11aR)-6-acetyloxy-2-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-3-methoxy-5,5a,6,7,8,9,10,11,11a,12-decahydrocycloocta[b]naphthalen-8-yl] 2-[3-(hydroxymethyl)phenyl]acetate.

What is the SMILES notation for [(5aS,6R,8S,10S,11aR)-6-acetyloxy-2-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-3-methoxy-5,5a,6,7,8,9,10,11,11a,12-decahydrocycloocta[b]naphthalen-8-yl] 2-[3-(hydroxymethyl)phenyl]acetate?

The canonical SMILES for [(5aS,6R,8S,10S,11aR)-6-acetyloxy-2-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-3-methoxy-5,5a,6,7,8,9,10,11,11a,12-decahydrocycloocta[b]naphthalen-8-yl] 2-[3-(hydroxymethyl)phenyl]acetate is COc1cc([C@@H]2C[C@H](OC(=O)Cc3cccc(CO)c3)C[C@@H](OC(C)=O)[C@H]3Cc4cc(OC)c(O)cc4C[C@H]3C2)ccc1O.

What is the InChIKey of [(5aS,6R,8S,10S,11aR)-6-acetyloxy-2-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-3-methoxy-5,5a,6,7,8,9,10,11,11a,12-decahydrocycloocta[b]naphthalen-8-yl] 2-[3-(hydroxymethyl)phenyl]acetate?

The InChIKey is HCVGAHDNZYJSNH-SXCMPDLHSA-N. The full InChI is InChI=1S/C35H40O9/c1-20(37)43-32-18-28(44-35(40)10-21-5-4-6-22(9-21)19-36)13-24(23-7-8-30(38)33(16-23)41-2)11-27-12-25-15-31(39)34(42-3)17-26(25)14-29(27)32/h4-9,15-17,24,27-29,32,36,38-39H,10-14,18-19H2,1-3H3/t24-,27+,28-,29-,32+/m0/s1.

What are the key properties of [(5aS,6R,8S,10S,11aR)-6-acetyloxy-2-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-3-methoxy-5,5a,6,7,8,9,10,11,11a,12-decahydrocycloocta[b]naphthalen-8-yl] 2-[3-(hydroxymethyl)phenyl]acetate?

[(5aS,6R,8S,10S,11aR)-6-acetyloxy-2-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-3-methoxy-5,5a,6,7,8,9,10,11,11a,12-decahydrocycloocta[b]naphthalen-8-yl] 2-[3-(hydroxymethyl)phenyl]acetate has a molecular weight of 604.70 g/mol, XLogP of 4.99, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(5aS,6R,8S,10S,11aR)-6-acetyloxy-2-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-3-methoxy-5,5a,6,7,8,9,10,11,11a,12-decahydrocycloocta[b]naphthalen-8-yl] 2-[3-(hydroxymethyl)phenyl]acetate is sourced from PubChem (CID 162831476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).