CID 137401729

C60H86O20 — CID 137401729

IUPAC—

SMILESC=C1CC2CC[C@]34C[C@@](O)(OC)C(O3)C3CC(O4)[C@H]4OC(CCC4O3)CC(=O)OC3[C@H](CC4OC(CCC1O2)C[C@@H](C)C4=C)O[C@H]1C[C@H]2O[C@@]4(CC5O[C@@]6(C[C@H](C)C5O4)C[C@H](C)C4OC(CC(=O)O)[C@H](O)C[C@@H]4O6)C[C@H]2O[C@H]1[C@@H]3C

InChIInChI=1S/C60H86O20/c1-27-14-33-8-10-37-28(2)15-35(67-37)12-13-57-26-60(65,66-7)56(80-57)46-20-45(76-57)55-38(70-46)11-9-34(69-55)16-50(64)74-54-32(6)53-43(71-42(54)18-39(68-33)31(27)5)19-41-47(73-53)24-59(75-41)25-48-52(79-59)30(4)23-58(78-48)22-29(3)51-44(77-58)17-36(61)40(72-51)21-49(62)63/h27,29-30,32-48,51-56,61,65H,2,5,8-26H2,1,3-4,6-7H3,(H,62,63)/t27-,29+,30+,32+,33?,34?,35?,36-,37?,38?,39?,40?,41-,42+,43+,44+,45?,46?,47-,48?,51?,52?,53+,54?,55+,56?,57-,58-,59+,60-/m1/s1

InChIKeyGOJQAKQQAFENHE-SCZJXKPCSA-N

MW1127.33 g/mol

LogP5.61

Rot. Bonds3

About CID 137401729

CID 137401729 (PubChem CID 137401729) has the molecular formula C60H86O20 and a molecular weight of 1127.33 g/mol.

Molecular Properties

Compound Name	CID 137401729
PubChem CID	137401729
Molecular Formula	C60H86O20
Molecular Weight	1127.33 g/mol
Exact Mass	1126.57
IUPAC Name	—
SMILES	C=C1CC2CC[C@]34C[C@@](O)(OC)C(O3)C3CC(O4)[C@H]4OC(CCC4O3)CC(=O)OC3[C@H](CC4OC(CCC1O2)C[C@@H](C)C4=C)O[C@H]1C[C@H]2O[C@@]4(CC5O[C@@]6(C[C@H](C)C5O4)C[C@H](C)C4OC(CC(=O)O)[C@H](O)C[C@@H]4O6)C[C@H]2O[C@H]1[C@@H]3C
InChI	InChI=1S/C60H86O20/c1-27-14-33-8-10-37-28(2)15-35(67-37)12-13-57-26-60(65,66-7)56(80-57)46-20-45(76-57)55-38(70-46)11-9-34(69-55)16-50(64)74-54-32(6)53-43(71-42(54)18-39(68-33)31(27)5)19-41-47(73-53)24-59(75-41)25-48-52(79-59)30(4)23-58(78-48)22-29(3)51-44(77-58)17-36(61)40(72-51)21-49(62)63/h27,29-30,32-48,51-56,61,65H,2,5,8-26H2,1,3-4,6-7H3,(H,62,63)/t27-,29+,30+,32+,33?,34?,35?,36-,37?,38?,39?,40?,41-,42+,43+,44+,45?,46?,47-,48?,51?,52?,53+,54?,55+,56?,57-,58-,59+,60-/m1/s1
InChIKey	GOJQAKQQAFENHE-SCZJXKPCSA-N
XLogP	5.61
TPSA	233.28 Å²
H-Bond Donors	3
H-Bond Acceptors	19
Rotatable Bonds	3
Heavy Atoms	80
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1127.33
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 137401729?

The IUPAC name of CID 137401729 (CID 137401729) is not available.

What is the SMILES notation for CID 137401729?

The canonical SMILES for CID 137401729 is C=C1CC2CC[C@]34C[C@@](O)(OC)C(O3)C3CC(O4)[C@H]4OC(CCC4O3)CC(=O)OC3[C@H](CC4OC(CCC1O2)C[C@@H](C)C4=C)O[C@H]1C[C@H]2O[C@@]4(CC5O[C@@]6(C[C@H](C)C5O4)C[C@H](C)C4OC(CC(=O)O)[C@H](O)C[C@@H]4O6)C[C@H]2O[C@H]1[C@@H]3C.

What is the InChIKey of CID 137401729?

The InChIKey is GOJQAKQQAFENHE-SCZJXKPCSA-N. The full InChI is InChI=1S/C60H86O20/c1-27-14-33-8-10-37-28(2)15-35(67-37)12-13-57-26-60(65,66-7)56(80-57)46-20-45(76-57)55-38(70-46)11-9-34(69-55)16-50(64)74-54-32(6)53-43(71-42(54)18-39(68-33)31(27)5)19-41-47(73-53)24-59(75-41)25-48-52(79-59)30(4)23-58(78-48)22-29(3)51-44(77-58)17-36(61)40(72-51)21-49(62)63/h27,29-30,32-48,51-56,61,65H,2,5,8-26H2,1,3-4,6-7H3,(H,62,63)/t27-,29+,30+,32+,33?,34?,35?,36-,37?,38?,39?,40?,41-,42+,43+,44+,45?,46?,47-,48?,51?,52?,53+,54?,55+,56?,57-,58-,59+,60-/m1/s1.

What are the key properties of CID 137401729?

CID 137401729 has a molecular weight of 1127.33 g/mol, XLogP of 5.61, 3 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for CID 137401729 is sourced from PubChem (CID 137401729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).