(5S,12S)-3-[2-[2-[2-[(5S,12S)-7,10-dimethoxy-14-octoxy-3-nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2,4(13),6,8,10,14,17,19,21,23,25,27,29,31,33-pentadecaenyl]ethynyl]phenyl]ethynyl]-7,10-dimethoxy-14-octoxynonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2,4(13),6,8,10,14,17,19,21,23,25,27,29,31,33-pentadecaene

C98H86O6 — CID 53388409

About (5S,12S)-3-[2-[2-[2-[(5S,12S)-7,10-dimethoxy-14-octoxy-3-nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2,4(13),6,8,10,14,17,19,21,23,25,27,29,31,33-pentadecaenyl]ethynyl]phenyl]ethynyl]-7,10-dimethoxy-14-octoxynonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2,4(13),6,8,10,14,17,19,21,23,25,27,29,31,33-pentadecaene

(5S,12S)-3-[2-[2-[2-[(5S,12S)-7,10-dimethoxy-14-octoxy-3-nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2,4(13),6,8,10,14,17,19,21,23,25,27,29,31,33-pentadecaenyl]ethynyl]phenyl]ethynyl]-7,10-dimethoxy-14-octoxynonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2,4(13),6,8,10,14,17,19,21,23,25,27,29,31,33-pentadecaene (PubChem CID 53388409) has the molecular formula C98H86O6 and a molecular weight of 1359.76 g/mol. Its IUPAC name is (5S,12S)-3-[2-[2-[2-[(5S,12S)-7,10-dimethoxy-14-octoxy-3-nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2,4(13),6,8,10,14,17,19,21,23,25,27,29,31,33-pentadecaenyl]ethynyl]phenyl]ethynyl]-7,10-dimethoxy-14-octoxynonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2,4(13),6,8,10,14,17,19,21,23,25,27,29,31,33-pentadecaene.

Molecular Properties

• Compound Name: (5S,12S)-3-[2-[2-[2-[(5S,12S)-7,10-dimethoxy-14-octoxy-3-nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2,4(13),6,8,10,14,17,19,21,23,25,27,29,31,33-pentadecaenyl]ethynyl]phenyl]ethynyl]-7,10-dimethoxy-14-octoxynonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2,4(13),6,8,10,14,17,19,21,23,25,27,29,31,33-pentadecaene
• PubChem CID: 53388409
• Molecular Formula: C98H86O6
• Molecular Weight: 1359.76 g/mol
• Exact Mass: 1358.64
• IUPAC Name: (5S,12S)-3-[2-[2-[2-[(5S,12S)-7,10-dimethoxy-14-octoxy-3-nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2,4(13),6,8,10,14,17,19,21,23,25,27,29,31,33-pentadecaenyl]ethynyl]phenyl]ethynyl]-7,10-dimethoxy-14-octoxynonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2,4(13),6,8,10,14,17,19,21,23,25,27,29,31,33-pentadecaene
• SMILES: CCCCCCCCOc1c2c(c(C#Cc3ccccc3C#Cc3c4c(c(OCCCCCCCC)c5c3[C@@H]3c6ccccc6[C@H]5c5c(OC)ccc(OC)c53)C3c5ccccc5C4c4ccccc43)c3c1[C@H]1c4ccccc4[C@@H]3c3c(OC)ccc(OC)c31)C1c3ccccc3C2c2ccccc21
• InChI: InChI=1S/C98H86O6/c1-7-9-11-13-15-31-55-103-97-93-79-63-39-23-19-35-59(63)77(60-36-20-24-40-64(60)79)85(93)71(87-81-67-43-27-29-45-69(67)83(95(87)97)91-75(101-5)53-51-73(99-3)89(81)91)49-47-57-33-17-18-34-58(57)48-50-72-86-78-61-37-21-25-41-65(61)80(66-42-26-22-38-62(66)78)94(86)98(104-56-32-16-14-12-10-8-2)96-84-70-46-30-28-44-68(70)82(88(72)96)90-74(100-4)52-54-76(102-6)92(84)90/h17-30,33-46,51-54,77-84H,7-16,31-32,55-56H2,1-6H3/t77?,78?,79?,80?,81-,82-,83-,84-/m0/s1
• InChIKey: UORXQYWBAFKEIH-MXAXGMRPSA-N
• XLogP: 21.95
• TPSA: 55.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1359.76
LogP ≤ 5	21.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S,12S)-3-[2-[2-[2-[(5S,12S)-7,10-dimethoxy-14-octoxy-3-nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2,4(13),6,8,10,14,17,19,21,23,25,27,29,31,33-pentadecaenyl]ethynyl]phenyl]ethynyl]-7,10-dimethoxy-14-octoxynonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2,4(13),6,8,10,14,17,19,21,23,25,27,29,31,33-pentadecaene?

The IUPAC name of (5S,12S)-3-[2-[2-[2-[(5S,12S)-7,10-dimethoxy-14-octoxy-3-nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2,4(13),6,8,10,14,17,19,21,23,25,27,29,31,33-pentadecaenyl]ethynyl]phenyl]ethynyl]-7,10-dimethoxy-14-octoxynonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2,4(13),6,8,10,14,17,19,21,23,25,27,29,31,33-pentadecaene (CID 53388409) is (5S,12S)-3-[2-[2-[2-[(5S,12S)-7,10-dimethoxy-14-octoxy-3-nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2,4(13),6,8,10,14,17,19,21,23,25,27,29,31,33-pentadecaenyl]ethynyl]phenyl]ethynyl]-7,10-dimethoxy-14-octoxynonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2,4(13),6,8,10,14,17,19,21,23,25,27,29,31,33-pentadecaene.

What is the SMILES notation for (5S,12S)-3-[2-[2-[2-[(5S,12S)-7,10-dimethoxy-14-octoxy-3-nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2,4(13),6,8,10,14,17,19,21,23,25,27,29,31,33-pentadecaenyl]ethynyl]phenyl]ethynyl]-7,10-dimethoxy-14-octoxynonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2,4(13),6,8,10,14,17,19,21,23,25,27,29,31,33-pentadecaene?

The canonical SMILES for (5S,12S)-3-[2-[2-[2-[(5S,12S)-7,10-dimethoxy-14-octoxy-3-nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2,4(13),6,8,10,14,17,19,21,23,25,27,29,31,33-pentadecaenyl]ethynyl]phenyl]ethynyl]-7,10-dimethoxy-14-octoxynonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2,4(13),6,8,10,14,17,19,21,23,25,27,29,31,33-pentadecaene is CCCCCCCCOc1c2c(c(C#Cc3ccccc3C#Cc3c4c(c(OCCCCCCCC)c5c3[C@@H]3c6ccccc6[C@H]5c5c(OC)ccc(OC)c53)C3c5ccccc5C4c4ccccc43)c3c1[C@H]1c4ccccc4[C@@H]3c3c(OC)ccc(OC)c31)C1c3ccccc3C2c2ccccc21.

What is the InChIKey of (5S,12S)-3-[2-[2-[2-[(5S,12S)-7,10-dimethoxy-14-octoxy-3-nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2,4(13),6,8,10,14,17,19,21,23,25,27,29,31,33-pentadecaenyl]ethynyl]phenyl]ethynyl]-7,10-dimethoxy-14-octoxynonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2,4(13),6,8,10,14,17,19,21,23,25,27,29,31,33-pentadecaene?

The InChIKey is UORXQYWBAFKEIH-MXAXGMRPSA-N. The full InChI is InChI=1S/C98H86O6/c1-7-9-11-13-15-31-55-103-97-93-79-63-39-23-19-35-59(63)77(60-36-20-24-40-64(60)79)85(93)71(87-81-67-43-27-29-45-69(67)83(95(87)97)91-75(101-5)53-51-73(99-3)89(81)91)49-47-57-33-17-18-34-58(57)48-50-72-86-78-61-37-21-25-41-65(61)80(66-42-26-22-38-62(66)78)94(86)98(104-56-32-16-14-12-10-8-2)96-84-70-46-30-28-44-68(70)82(88(72)96)90-74(100-4)52-54-76(102-6)92(84)90/h17-30,33-46,51-54,77-84H,7-16,31-32,55-56H2,1-6H3/t77?,78?,79?,80?,81-,82-,83-,84-/m0/s1.

What are the key properties of (5S,12S)-3-[2-[2-[2-[(5S,12S)-7,10-dimethoxy-14-octoxy-3-nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2,4(13),6,8,10,14,17,19,21,23,25,27,29,31,33-pentadecaenyl]ethynyl]phenyl]ethynyl]-7,10-dimethoxy-14-octoxynonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2,4(13),6,8,10,14,17,19,21,23,25,27,29,31,33-pentadecaene?

(5S,12S)-3-[2-[2-[2-[(5S,12S)-7,10-dimethoxy-14-octoxy-3-nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2,4(13),6,8,10,14,17,19,21,23,25,27,29,31,33-pentadecaenyl]ethynyl]phenyl]ethynyl]-7,10-dimethoxy-14-octoxynonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2,4(13),6,8,10,14,17,19,21,23,25,27,29,31,33-pentadecaene has a molecular weight of 1359.76 g/mol, XLogP of 21.95, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,12S)-3-[2-[2-[2-[(5S,12S)-7,10-dimethoxy-14-octoxy-3-nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2,4(13),6,8,10,14,17,19,21,23,25,27,29,31,33-pentadecaenyl]ethynyl]phenyl]ethynyl]-7,10-dimethoxy-14-octoxynonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2,4(13),6,8,10,14,17,19,21,23,25,27,29,31,33-pentadecaene is sourced from PubChem (CID 53388409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).