[(3S,4R,5S)-6-[[(3S,4S,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3S,4S,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 — IUPAC name, SMILES, InChIKey & properties

Name: [(3S,4R,5S)-6-[[(3S,4S,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3S,4S,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 Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [(3S,4R,5S)-6-[[(3S,4S,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3S,4S,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

[(3S,4R,5S)-6-[[(3S,4S,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3S,4S,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 59725399) has the molecular formula C47H76O20 and a molecular weight of 961.10 g/mol. Its IUPAC name is [(3S,4R,5S)-6-[[(3S,4S,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3S,4S,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	[(3S,4R,5S)-6-[[(3S,4S,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3S,4S,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	59725399
Molecular Formula	C47H76O20
Molecular Weight	961.10 g/mol
Exact Mass	960.49
IUPAC Name	[(3S,4R,5S)-6-[[(3S,4S,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3S,4S,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@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](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-HFCXSBGSSA-N
XLogP	-2.45
TPSA	335.44 Å²
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'}

Analyze [(3S,4R,5S)-6-[[(3S,4S,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3S,4S,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 with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5S)-6-[[(3S,4S,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3S,4S,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 [(3S,4R,5S)-6-[[(3S,4S,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3S,4S,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 59725399) is [(3S,4R,5S)-6-[[(3S,4S,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3S,4S,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 [(3S,4R,5S)-6-[[(3S,4S,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3S,4S,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 [(3S,4R,5S)-6-[[(3S,4S,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3S,4S,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@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@H]1O.

What is the InChIKey of [(3S,4R,5S)-6-[[(3S,4S,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3S,4S,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-HFCXSBGSSA-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 [(3S,4R,5S)-6-[[(3S,4S,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3S,4S,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?

Where does this data come from?

All data for [(3S,4R,5S)-6-[[(3S,4S,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3S,4S,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 59725399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).