[(5S)-6-[[(5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 8,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,9,12a-pentamethyl-1,3,4,4a,5,6,6a,6b,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4-carboxylate

C47H76O20 — CID 58644890

About [(5S)-6-[[(5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 8,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,9,12a-pentamethyl-1,3,4,4a,5,6,6a,6b,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4-carboxylate

[(5S)-6-[[(5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 8,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,9,12a-pentamethyl-1,3,4,4a,5,6,6a,6b,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4-carboxylate (PubChem CID 58644890) has the molecular formula C47H76O20 and a molecular weight of 961.10 g/mol. Its IUPAC name is [(5S)-6-[[(5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 8,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,9,12a-pentamethyl-1,3,4,4a,5,6,6a,6b,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4-carboxylate.

Molecular Properties

• Compound Name: [(5S)-6-[[(5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 8,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,9,12a-pentamethyl-1,3,4,4a,5,6,6a,6b,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4-carboxylate
• PubChem CID: 58644890
• Molecular Formula: C47H76O20
• Molecular Weight: 961.10 g/mol
• Exact Mass: 960.49
• IUPAC Name: [(5S)-6-[[(5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 8,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,9,12a-pentamethyl-1,3,4,4a,5,6,6a,6b,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4-carboxylate
• SMILES: CC1OC(O[C@@H]2C(CO)OC(OCC3OC(OC(=O)C4CC(C)(C)CC5C6=CCC7C(CC(O)C8C(C)(CO)C(O)C(O)CC78C)C6(C)CCC45)C(O)C(O)[C@@H]3O)C(O)C2O)C(O)C(O)[C@H]1O
• InChI: InChI=1S/C47H76O20/c1-18-29(52)31(54)34(57)42(63-18)66-37-27(15-48)64-41(36(59)33(37)56)62-16-28-30(53)32(55)35(58)43(65-28)67-40(61)21-13-44(2,3)12-20-19(21)9-10-45(4)22(20)7-8-23-24(45)11-25(50)38-46(23,5)14-26(51)39(60)47(38,6)17-49/h7,18-21,23-39,41-43,48-60H,8-17H2,1-6H3/t18?,19?,20?,21?,23?,24?,25?,26?,27?,28?,29-,30+,31?,32?,33?,34?,35?,36?,37+,38?,39?,41?,42?,43?,45?,46?,47?/m0/s1
• InChIKey: HWULAINWMMJQHX-KXRNFZRISA-N
• XLogP: -2.45
• TPSA: 335.44 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 20
• Rotatable Bonds: 9
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	961.10
LogP ≤ 5	-2.45
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(5S)-6-[[(5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 8,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,9,12a-pentamethyl-1,3,4,4a,5,6,6a,6b,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4-carboxylate?

The IUPAC name of [(5S)-6-[[(5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 8,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,9,12a-pentamethyl-1,3,4,4a,5,6,6a,6b,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4-carboxylate (CID 58644890) is [(5S)-6-[[(5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 8,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,9,12a-pentamethyl-1,3,4,4a,5,6,6a,6b,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4-carboxylate.

What is the SMILES notation for [(5S)-6-[[(5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 8,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,9,12a-pentamethyl-1,3,4,4a,5,6,6a,6b,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4-carboxylate?

The canonical SMILES for [(5S)-6-[[(5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 8,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,9,12a-pentamethyl-1,3,4,4a,5,6,6a,6b,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4-carboxylate is CC1OC(O[C@@H]2C(CO)OC(OCC3OC(OC(=O)C4CC(C)(C)CC5C6=CCC7C(CC(O)C8C(C)(CO)C(O)C(O)CC78C)C6(C)CCC45)C(O)C(O)[C@@H]3O)C(O)C2O)C(O)C(O)[C@H]1O.

What is the InChIKey of [(5S)-6-[[(5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 8,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,9,12a-pentamethyl-1,3,4,4a,5,6,6a,6b,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4-carboxylate?

The InChIKey is HWULAINWMMJQHX-KXRNFZRISA-N. The full InChI is InChI=1S/C47H76O20/c1-18-29(52)31(54)34(57)42(63-18)66-37-27(15-48)64-41(36(59)33(37)56)62-16-28-30(53)32(55)35(58)43(65-28)67-40(61)21-13-44(2,3)12-20-19(21)9-10-45(4)22(20)7-8-23-24(45)11-25(50)38-46(23,5)14-26(51)39(60)47(38,6)17-49/h7,18-21,23-39,41-43,48-60H,8-17H2,1-6H3/t18?,19?,20?,21?,23?,24?,25?,26?,27?,28?,29-,30+,31?,32?,33?,34?,35?,36?,37+,38?,39?,41?,42?,43?,45?,46?,47?/m0/s1.

What are the key properties of [(5S)-6-[[(5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 8,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,9,12a-pentamethyl-1,3,4,4a,5,6,6a,6b,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4-carboxylate?

[(5S)-6-[[(5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 8,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,9,12a-pentamethyl-1,3,4,4a,5,6,6a,6b,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4-carboxylate has a molecular weight of 961.10 g/mol, XLogP of -2.45, 9 rotatable bonds, 13 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S)-6-[[(5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 8,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,9,12a-pentamethyl-1,3,4,4a,5,6,6a,6b,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4-carboxylate is sourced from PubChem (CID 58644890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).