(3R,5E,7E,11S,12S,13E,15R,17S,18S,21R,23S,24R,25R)-11-[(2S,3S,4S,8R,9R)-3,9-dimethoxy-4,8-dimethyl-7-oxoundecan-2-yl]-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13-tetraene-9,27-dione

C51H86O12 — CID 5327031

About (3R,5E,7E,11S,12S,13E,15R,17S,18S,21R,23S,24R,25R)-11-[(2S,3S,4S,8R,9R)-3,9-dimethoxy-4,8-dimethyl-7-oxoundecan-2-yl]-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13-tetraene-9,27-dione

(3R,5E,7E,11S,12S,13E,15R,17S,18S,21R,23S,24R,25R)-11-[(2S,3S,4S,8R,9R)-3,9-dimethoxy-4,8-dimethyl-7-oxoundecan-2-yl]-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13-tetraene-9,27-dione (PubChem CID 5327031) has the molecular formula C51H86O12 and a molecular weight of 891.24 g/mol. Its IUPAC name is (3R,5E,7E,11S,12S,13E,15R,17S,18S,21R,23S,24R,25R)-11-[(2S,3S,4S,8R,9R)-3,9-dimethoxy-4,8-dimethyl-7-oxoundecan-2-yl]-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13-tetraene-9,27-dione.

Molecular Properties

• Compound Name: (3R,5E,7E,11S,12S,13E,15R,17S,18S,21R,23S,24R,25R)-11-[(2S,3S,4S,8R,9R)-3,9-dimethoxy-4,8-dimethyl-7-oxoundecan-2-yl]-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13-tetraene-9,27-dione
• PubChem CID: 5327031
• Molecular Formula: C51H86O12
• Molecular Weight: 891.24 g/mol
• Exact Mass: 890.61
• IUPAC Name: (3R,5E,7E,11S,12S,13E,15R,17S,18S,21R,23S,24R,25R)-11-[(2S,3S,4S,8R,9R)-3,9-dimethoxy-4,8-dimethyl-7-oxoundecan-2-yl]-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13-tetraene-9,27-dione
• SMILES: CC[C@@H](OC)[C@@H](C)C(=O)CC[C@H](C)[C@H](OC)[C@H](C)[C@H]1OC(=O)/C=C/C=C(\C)C[C@@H](OC)CC2=CC(=O)O[C@H](C2)[C@H](C)[C@@H](OC)C[C@H](OC)CC[C@H](C)[C@@H](OC)C[C@@H](OC)/C=C/[C@@H]1C
• InChI: InChI=1S/C51H86O12/c1-16-44(58-12)36(6)43(52)25-22-34(4)50(61-15)38(8)51-35(5)21-24-40(55-9)30-45(59-13)33(3)20-23-41(56-10)31-46(60-14)37(7)47-28-39(29-49(54)62-47)27-42(57-11)26-32(2)18-17-19-48(53)63-51/h17-19,21,24,29,33-38,40-42,44-47,50-51H,16,20,22-23,25-28,30-31H2,1-15H3/b19-17+,24-21+,32-18+/t33-,34-,35-,36-,37+,38-,40-,41+,42+,44+,45-,46-,47+,50-,51-/m0/s1
• InChIKey: CXJZYPFMAUCFPK-UHEVRTMESA-N
• XLogP: 9.23
• TPSA: 134.28 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	891.24
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,5E,7E,11S,12S,13E,15R,17S,18S,21R,23S,24R,25R)-11-[(2S,3S,4S,8R,9R)-3,9-dimethoxy-4,8-dimethyl-7-oxoundecan-2-yl]-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13-tetraene-9,27-dione?

The IUPAC name of (3R,5E,7E,11S,12S,13E,15R,17S,18S,21R,23S,24R,25R)-11-[(2S,3S,4S,8R,9R)-3,9-dimethoxy-4,8-dimethyl-7-oxoundecan-2-yl]-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13-tetraene-9,27-dione (CID 5327031) is (3R,5E,7E,11S,12S,13E,15R,17S,18S,21R,23S,24R,25R)-11-[(2S,3S,4S,8R,9R)-3,9-dimethoxy-4,8-dimethyl-7-oxoundecan-2-yl]-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13-tetraene-9,27-dione.

What is the SMILES notation for (3R,5E,7E,11S,12S,13E,15R,17S,18S,21R,23S,24R,25R)-11-[(2S,3S,4S,8R,9R)-3,9-dimethoxy-4,8-dimethyl-7-oxoundecan-2-yl]-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13-tetraene-9,27-dione?

The canonical SMILES for (3R,5E,7E,11S,12S,13E,15R,17S,18S,21R,23S,24R,25R)-11-[(2S,3S,4S,8R,9R)-3,9-dimethoxy-4,8-dimethyl-7-oxoundecan-2-yl]-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13-tetraene-9,27-dione is CC[C@@H](OC)[C@@H](C)C(=O)CC[C@H](C)[C@H](OC)[C@H](C)[C@H]1OC(=O)/C=C/C=C(\C)C[C@@H](OC)CC2=CC(=O)O[C@H](C2)[C@H](C)[C@@H](OC)C[C@H](OC)CC[C@H](C)[C@@H](OC)C[C@@H](OC)/C=C/[C@@H]1C.

What is the InChIKey of (3R,5E,7E,11S,12S,13E,15R,17S,18S,21R,23S,24R,25R)-11-[(2S,3S,4S,8R,9R)-3,9-dimethoxy-4,8-dimethyl-7-oxoundecan-2-yl]-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13-tetraene-9,27-dione?

The InChIKey is CXJZYPFMAUCFPK-UHEVRTMESA-N. The full InChI is InChI=1S/C51H86O12/c1-16-44(58-12)36(6)43(52)25-22-34(4)50(61-15)38(8)51-35(5)21-24-40(55-9)30-45(59-13)33(3)20-23-41(56-10)31-46(60-14)37(7)47-28-39(29-49(54)62-47)27-42(57-11)26-32(2)18-17-19-48(53)63-51/h17-19,21,24,29,33-38,40-42,44-47,50-51H,16,20,22-23,25-28,30-31H2,1-15H3/b19-17+,24-21+,32-18+/t33-,34-,35-,36-,37+,38-,40-,41+,42+,44+,45-,46-,47+,50-,51-/m0/s1.

What are the key properties of (3R,5E,7E,11S,12S,13E,15R,17S,18S,21R,23S,24R,25R)-11-[(2S,3S,4S,8R,9R)-3,9-dimethoxy-4,8-dimethyl-7-oxoundecan-2-yl]-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13-tetraene-9,27-dione?

(3R,5E,7E,11S,12S,13E,15R,17S,18S,21R,23S,24R,25R)-11-[(2S,3S,4S,8R,9R)-3,9-dimethoxy-4,8-dimethyl-7-oxoundecan-2-yl]-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13-tetraene-9,27-dione has a molecular weight of 891.24 g/mol, XLogP of 9.23, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5E,7E,11S,12S,13E,15R,17S,18S,21R,23S,24R,25R)-11-[(2S,3S,4S,8R,9R)-3,9-dimethoxy-4,8-dimethyl-7-oxoundecan-2-yl]-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13-tetraene-9,27-dione is sourced from PubChem (CID 5327031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).