5,11,17,23-tetrakis(2-adamantyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol

C68H80O4 — CID 101131600

IUPAC5,11,17,23-tetrakis(2-adamantyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol
SMILESOc1c2cc(C3C4CC5CC(C4)CC3C5)cc1Cc1cc(C3C4CC5CC(C4)CC3C5)cc(c1O)Cc1cc(C3C4CC5CC(C4)CC3C5)cc(c1O)Cc1cc(C3C4CC5CC(C4)CC3C5)cc(c1O)C2
InChIInChI=1S/C68H80O4/c69-65-53-21-49(61-41-5-33-1-34(7-41)8-42(61)6-33)22-54(65)30-56-24-51(63-45-13-37-3-38(15-45)16-46(63)14-37)26-58(67(56)71)32-60-28-52(64-47-17-39-4-40(19-47)20-48(64)18-39)27-59(68(60)72)31-57-25-50(23-55(29-53)66(57)70)62-43-9-35-2-36(11-43)12-44(62)10-35/h21-28,33-48,61-64,69-72H,1-20,29-32H2
InChIKeyLKINRAAKNYVDQL-UHFFFAOYSA-N
MW961.38 g/mol
LogP15.34
Rot. Bonds4

About 5,11,17,23-tetrakis(2-adamantyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol

5,11,17,23-tetrakis(2-adamantyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol (PubChem CID 101131600) has the molecular formula C68H80O4 and a molecular weight of 961.38 g/mol. Its IUPAC name is 5,11,17,23-tetrakis(2-adamantyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol.

Molecular Properties

Compound Name5,11,17,23-tetrakis(2-adamantyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol
PubChem CID101131600
Molecular FormulaC68H80O4
Molecular Weight961.38 g/mol
Exact Mass960.61
IUPAC Name5,11,17,23-tetrakis(2-adamantyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol
SMILESOc1c2cc(C3C4CC5CC(C4)CC3C5)cc1Cc1cc(C3C4CC5CC(C4)CC3C5)cc(c1O)Cc1cc(C3C4CC5CC(C4)CC3C5)cc(c1O)Cc1cc(C3C4CC5CC(C4)CC3C5)cc(c1O)C2
InChIInChI=1S/C68H80O4/c69-65-53-21-49(61-41-5-33-1-34(7-41)8-42(61)6-33)22-54(65)30-56-24-51(63-45-13-37-3-38(15-45)16-46(63)14-37)26-58(67(56)71)32-60-28-52(64-47-17-39-4-40(19-47)20-48(64)18-39)27-59(68(60)72)31-57-25-50(23-55(29-53)66(57)70)62-43-9-35-2-36(11-43)12-44(62)10-35/h21-28,33-48,61-64,69-72H,1-20,29-32H2
InChIKeyLKINRAAKNYVDQL-UHFFFAOYSA-N
XLogP15.34
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500961.38
LogP ≤ 515.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 5,11,17,23-tetrakis(2-adamantyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,11,17,23-tetrakis(2-adamantyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol?
The IUPAC name of 5,11,17,23-tetrakis(2-adamantyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol (CID 101131600) is 5,11,17,23-tetrakis(2-adamantyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol.
What is the SMILES notation for 5,11,17,23-tetrakis(2-adamantyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol?
The canonical SMILES for 5,11,17,23-tetrakis(2-adamantyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol is Oc1c2cc(C3C4CC5CC(C4)CC3C5)cc1Cc1cc(C3C4CC5CC(C4)CC3C5)cc(c1O)Cc1cc(C3C4CC5CC(C4)CC3C5)cc(c1O)Cc1cc(C3C4CC5CC(C4)CC3C5)cc(c1O)C2.
What is the InChIKey of 5,11,17,23-tetrakis(2-adamantyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol?
The InChIKey is LKINRAAKNYVDQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H80O4/c69-65-53-21-49(61-41-5-33-1-34(7-41)8-42(61)6-33)22-54(65)30-56-24-51(63-45-13-37-3-38(15-45)16-46(63)14-37)26-58(67(56)71)32-60-28-52(64-47-17-39-4-40(19-47)20-48(64)18-39)27-59(68(60)72)31-57-25-50(23-55(29-53)66(57)70)62-43-9-35-2-36(11-43)12-44(62)10-35/h21-28,33-48,61-64,69-72H,1-20,29-32H2.
What are the key properties of 5,11,17,23-tetrakis(2-adamantyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol?
5,11,17,23-tetrakis(2-adamantyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol has a molecular weight of 961.38 g/mol, XLogP of 15.34, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11,17,23-tetrakis(2-adamantyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol is sourced from PubChem (CID 101131600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).