12-[(4R,5R)-2-tert-butyl-5-(12-hydroxy-12-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-2-phenyl-1,3-dioxolan-4-yl]pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-ol

C55H42O4 — CID 135082646

About 12-[(4R,5R)-2-tert-butyl-5-(12-hydroxy-12-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-2-phenyl-1,3-dioxolan-4-yl]pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-ol

12-[(4R,5R)-2-tert-butyl-5-(12-hydroxy-12-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-2-phenyl-1,3-dioxolan-4-yl]pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-ol (PubChem CID 135082646) has the molecular formula C55H42O4 and a molecular weight of 766.94 g/mol. Its IUPAC name is 12-[(4R,5R)-2-tert-butyl-5-(12-hydroxy-12-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-2-phenyl-1,3-dioxolan-4-yl]pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-ol.

Molecular Properties

• Compound Name: 12-[(4R,5R)-2-tert-butyl-5-(12-hydroxy-12-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-2-phenyl-1,3-dioxolan-4-yl]pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-ol
• PubChem CID: 135082646
• Molecular Formula: C55H42O4
• Molecular Weight: 766.94 g/mol
• Exact Mass: 766.31
• IUPAC Name: 12-[(4R,5R)-2-tert-butyl-5-(12-hydroxy-12-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-2-phenyl-1,3-dioxolan-4-yl]pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-ol
• SMILES: CC(C)(C)C1(c2ccccc2)O[C@@H](C2(O)c3ccc4ccccc4c3-c3c2ccc2ccccc32)[C@H](C2(O)c3ccc4ccccc4c3-c3c2ccc2ccccc32)O1
• InChI: InChI=1S/C55H42O4/c1-52(2,3)55(37-19-5-4-6-20-37)58-50(53(56)42-29-25-33-15-7-11-21-38(33)46(42)47-39-22-12-8-16-34(39)26-30-43(47)53)51(59-55)54(57)44-31-27-35-17-9-13-23-40(35)48(44)49-41-24-14-10-18-36(41)28-32-45(49)54/h4-32,50-51,56-57H,1-3H3/t50-,51-/m1/s1
• InChIKey: SWBWSMKMKNXSND-IKLFXBHTSA-N
• XLogP: 12.12
• TPSA: 58.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.94
LogP ≤ 5	12.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 12-[(4R,5R)-2-tert-butyl-5-(12-hydroxy-12-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-2-phenyl-1,3-dioxolan-4-yl]pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-ol?

The IUPAC name of 12-[(4R,5R)-2-tert-butyl-5-(12-hydroxy-12-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-2-phenyl-1,3-dioxolan-4-yl]pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-ol (CID 135082646) is 12-[(4R,5R)-2-tert-butyl-5-(12-hydroxy-12-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-2-phenyl-1,3-dioxolan-4-yl]pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-ol.

What is the SMILES notation for 12-[(4R,5R)-2-tert-butyl-5-(12-hydroxy-12-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-2-phenyl-1,3-dioxolan-4-yl]pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-ol?

The canonical SMILES for 12-[(4R,5R)-2-tert-butyl-5-(12-hydroxy-12-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-2-phenyl-1,3-dioxolan-4-yl]pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-ol is CC(C)(C)C1(c2ccccc2)O[C@@H](C2(O)c3ccc4ccccc4c3-c3c2ccc2ccccc32)[C@H](C2(O)c3ccc4ccccc4c3-c3c2ccc2ccccc32)O1.

What is the InChIKey of 12-[(4R,5R)-2-tert-butyl-5-(12-hydroxy-12-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-2-phenyl-1,3-dioxolan-4-yl]pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-ol?

The InChIKey is SWBWSMKMKNXSND-IKLFXBHTSA-N. The full InChI is InChI=1S/C55H42O4/c1-52(2,3)55(37-19-5-4-6-20-37)58-50(53(56)42-29-25-33-15-7-11-21-38(33)46(42)47-39-22-12-8-16-34(39)26-30-43(47)53)51(59-55)54(57)44-31-27-35-17-9-13-23-40(35)48(44)49-41-24-14-10-18-36(41)28-32-45(49)54/h4-32,50-51,56-57H,1-3H3/t50-,51-/m1/s1.

What are the key properties of 12-[(4R,5R)-2-tert-butyl-5-(12-hydroxy-12-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-2-phenyl-1,3-dioxolan-4-yl]pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-ol?

12-[(4R,5R)-2-tert-butyl-5-(12-hydroxy-12-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-2-phenyl-1,3-dioxolan-4-yl]pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-ol has a molecular weight of 766.94 g/mol, XLogP of 12.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[(4R,5R)-2-tert-butyl-5-(12-hydroxy-12-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-2-phenyl-1,3-dioxolan-4-yl]pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-ol is sourced from PubChem (CID 135082646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).