[6-[(4R,4aR,5R)-4,5-dihydroxy-7,7-dimethyl-6-[(E)-2-methylbut-2-enoyl]oxy-4a-[[(E)-2-methylbut-2-enoyl]oxymethyl]-1,2,3,4,5,6,8,8a-octahydronaphthalen-2-yl]-2-hydroxy-6-sulfanyl-5-(2-sulfanylideneethyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-naphthalen-1-yl]methyl (E)-2-methylbut-2-enoate

C41H62O9S2 — CID 134387802

IUPAC[6-[(4R,4aR,5R)-4,5-dihydroxy-7,7-dimethyl-6-[(E)-2-methylbut-2-enoyl]oxy-4a-[[(E)-2-methylbut-2-enoyl]oxymethyl]-1,2,3,4,5,6,8,8a-octahydronaphthalen-2-yl]-2-hydroxy-6-sulfanyl-5-(2-sulfanylideneethyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-naphthalen-1-yl]methyl (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OCC1C(O)CCC2C1CCC(S)(C1CC3CC(C)(C)C(OC(=O)/C(C)=C/C)[C@H](O)[C@]3(COC(=O)/C(C)=C/C)[C@H](O)C1)C2CC=S
InChIInChI=1S/C41H62O9S2/c1-9-23(4)36(45)48-21-30-28-14-16-41(52,31(15-17-51)29(28)12-13-32(30)42)26-18-27-20-39(7,8)35(50-38(47)25(6)11-3)34(44)40(27,33(43)19-26)22-49-37(46)24(5)10-2/h9-11,17,26-35,42-44,52H,12-16,18-22H2,1-8H3/b23-9+,24-10+,25-11+/t26?,27?,28?,29?,30?,31?,32?,33-,34+,35?,40+,41?/m1/s1
InChIKeyPJJNSRBOZDQQHS-LWJOBGSVSA-N
MW763.07 g/mol
LogP6.52
Rot. Bonds11

About [6-[(4R,4aR,5R)-4,5-dihydroxy-7,7-dimethyl-6-[(E)-2-methylbut-2-enoyl]oxy-4a-[[(E)-2-methylbut-2-enoyl]oxymethyl]-1,2,3,4,5,6,8,8a-octahydronaphthalen-2-yl]-2-hydroxy-6-sulfanyl-5-(2-sulfanylideneethyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-naphthalen-1-yl]methyl (E)-2-methylbut-2-enoate

[6-[(4R,4aR,5R)-4,5-dihydroxy-7,7-dimethyl-6-[(E)-2-methylbut-2-enoyl]oxy-4a-[[(E)-2-methylbut-2-enoyl]oxymethyl]-1,2,3,4,5,6,8,8a-octahydronaphthalen-2-yl]-2-hydroxy-6-sulfanyl-5-(2-sulfanylideneethyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-naphthalen-1-yl]methyl (E)-2-methylbut-2-enoate (PubChem CID 134387802) has the molecular formula C41H62O9S2 and a molecular weight of 763.07 g/mol. Its IUPAC name is [6-[(4R,4aR,5R)-4,5-dihydroxy-7,7-dimethyl-6-[(E)-2-methylbut-2-enoyl]oxy-4a-[[(E)-2-methylbut-2-enoyl]oxymethyl]-1,2,3,4,5,6,8,8a-octahydronaphthalen-2-yl]-2-hydroxy-6-sulfanyl-5-(2-sulfanylideneethyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-naphthalen-1-yl]methyl (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[6-[(4R,4aR,5R)-4,5-dihydroxy-7,7-dimethyl-6-[(E)-2-methylbut-2-enoyl]oxy-4a-[[(E)-2-methylbut-2-enoyl]oxymethyl]-1,2,3,4,5,6,8,8a-octahydronaphthalen-2-yl]-2-hydroxy-6-sulfanyl-5-(2-sulfanylideneethyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-naphthalen-1-yl]methyl (E)-2-methylbut-2-enoate
PubChem CID134387802
Molecular FormulaC41H62O9S2
Molecular Weight763.07 g/mol
Exact Mass762.38
IUPAC Name[6-[(4R,4aR,5R)-4,5-dihydroxy-7,7-dimethyl-6-[(E)-2-methylbut-2-enoyl]oxy-4a-[[(E)-2-methylbut-2-enoyl]oxymethyl]-1,2,3,4,5,6,8,8a-octahydronaphthalen-2-yl]-2-hydroxy-6-sulfanyl-5-(2-sulfanylideneethyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-naphthalen-1-yl]methyl (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OCC1C(O)CCC2C1CCC(S)(C1CC3CC(C)(C)C(OC(=O)/C(C)=C/C)[C@H](O)[C@]3(COC(=O)/C(C)=C/C)[C@H](O)C1)C2CC=S
InChIInChI=1S/C41H62O9S2/c1-9-23(4)36(45)48-21-30-28-14-16-41(52,31(15-17-51)29(28)12-13-32(30)42)26-18-27-20-39(7,8)35(50-38(47)25(6)11-3)34(44)40(27,33(43)19-26)22-49-37(46)24(5)10-2/h9-11,17,26-35,42-44,52H,12-16,18-22H2,1-8H3/b23-9+,24-10+,25-11+/t26?,27?,28?,29?,30?,31?,32?,33-,34+,35?,40+,41?/m1/s1
InChIKeyPJJNSRBOZDQQHS-LWJOBGSVSA-N
XLogP6.52
TPSA139.59 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500763.07
LogP ≤ 56.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [6-[(4R,4aR,5R)-4,5-dihydroxy-7,7-dimethyl-6-[(E)-2-methylbut-2-enoyl]oxy-4a-[[(E)-2-methylbut-2-enoyl]oxymethyl]-1,2,3,4,5,6,8,8a-octahydronaphthalen-2-yl]-2-hydroxy-6-sulfanyl-5-(2-sulfanylideneethyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-naphthalen-1-yl]methyl (E)-2-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[(4R,4aR,5R)-4,5-dihydroxy-7,7-dimethyl-6-[(E)-2-methylbut-2-enoyl]oxy-4a-[[(E)-2-methylbut-2-enoyl]oxymethyl]-1,2,3,4,5,6,8,8a-octahydronaphthalen-2-yl]-2-hydroxy-6-sulfanyl-5-(2-sulfanylideneethyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-naphthalen-1-yl]methyl (E)-2-methylbut-2-enoate?
The IUPAC name of [6-[(4R,4aR,5R)-4,5-dihydroxy-7,7-dimethyl-6-[(E)-2-methylbut-2-enoyl]oxy-4a-[[(E)-2-methylbut-2-enoyl]oxymethyl]-1,2,3,4,5,6,8,8a-octahydronaphthalen-2-yl]-2-hydroxy-6-sulfanyl-5-(2-sulfanylideneethyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-naphthalen-1-yl]methyl (E)-2-methylbut-2-enoate (CID 134387802) is [6-[(4R,4aR,5R)-4,5-dihydroxy-7,7-dimethyl-6-[(E)-2-methylbut-2-enoyl]oxy-4a-[[(E)-2-methylbut-2-enoyl]oxymethyl]-1,2,3,4,5,6,8,8a-octahydronaphthalen-2-yl]-2-hydroxy-6-sulfanyl-5-(2-sulfanylideneethyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-naphthalen-1-yl]methyl (E)-2-methylbut-2-enoate.
What is the SMILES notation for [6-[(4R,4aR,5R)-4,5-dihydroxy-7,7-dimethyl-6-[(E)-2-methylbut-2-enoyl]oxy-4a-[[(E)-2-methylbut-2-enoyl]oxymethyl]-1,2,3,4,5,6,8,8a-octahydronaphthalen-2-yl]-2-hydroxy-6-sulfanyl-5-(2-sulfanylideneethyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-naphthalen-1-yl]methyl (E)-2-methylbut-2-enoate?
The canonical SMILES for [6-[(4R,4aR,5R)-4,5-dihydroxy-7,7-dimethyl-6-[(E)-2-methylbut-2-enoyl]oxy-4a-[[(E)-2-methylbut-2-enoyl]oxymethyl]-1,2,3,4,5,6,8,8a-octahydronaphthalen-2-yl]-2-hydroxy-6-sulfanyl-5-(2-sulfanylideneethyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-naphthalen-1-yl]methyl (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)OCC1C(O)CCC2C1CCC(S)(C1CC3CC(C)(C)C(OC(=O)/C(C)=C/C)[C@H](O)[C@]3(COC(=O)/C(C)=C/C)[C@H](O)C1)C2CC=S.
What is the InChIKey of [6-[(4R,4aR,5R)-4,5-dihydroxy-7,7-dimethyl-6-[(E)-2-methylbut-2-enoyl]oxy-4a-[[(E)-2-methylbut-2-enoyl]oxymethyl]-1,2,3,4,5,6,8,8a-octahydronaphthalen-2-yl]-2-hydroxy-6-sulfanyl-5-(2-sulfanylideneethyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-naphthalen-1-yl]methyl (E)-2-methylbut-2-enoate?
The InChIKey is PJJNSRBOZDQQHS-LWJOBGSVSA-N. The full InChI is InChI=1S/C41H62O9S2/c1-9-23(4)36(45)48-21-30-28-14-16-41(52,31(15-17-51)29(28)12-13-32(30)42)26-18-27-20-39(7,8)35(50-38(47)25(6)11-3)34(44)40(27,33(43)19-26)22-49-37(46)24(5)10-2/h9-11,17,26-35,42-44,52H,12-16,18-22H2,1-8H3/b23-9+,24-10+,25-11+/t26?,27?,28?,29?,30?,31?,32?,33-,34+,35?,40+,41?/m1/s1.
What are the key properties of [6-[(4R,4aR,5R)-4,5-dihydroxy-7,7-dimethyl-6-[(E)-2-methylbut-2-enoyl]oxy-4a-[[(E)-2-methylbut-2-enoyl]oxymethyl]-1,2,3,4,5,6,8,8a-octahydronaphthalen-2-yl]-2-hydroxy-6-sulfanyl-5-(2-sulfanylideneethyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-naphthalen-1-yl]methyl (E)-2-methylbut-2-enoate?
[6-[(4R,4aR,5R)-4,5-dihydroxy-7,7-dimethyl-6-[(E)-2-methylbut-2-enoyl]oxy-4a-[[(E)-2-methylbut-2-enoyl]oxymethyl]-1,2,3,4,5,6,8,8a-octahydronaphthalen-2-yl]-2-hydroxy-6-sulfanyl-5-(2-sulfanylideneethyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-naphthalen-1-yl]methyl (E)-2-methylbut-2-enoate has a molecular weight of 763.07 g/mol, XLogP of 6.52, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(4R,4aR,5R)-4,5-dihydroxy-7,7-dimethyl-6-[(E)-2-methylbut-2-enoyl]oxy-4a-[[(E)-2-methylbut-2-enoyl]oxymethyl]-1,2,3,4,5,6,8,8a-octahydronaphthalen-2-yl]-2-hydroxy-6-sulfanyl-5-(2-sulfanylideneethyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-naphthalen-1-yl]methyl (E)-2-methylbut-2-enoate is sourced from PubChem (CID 134387802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).