methyl (1R,3aS,5aS,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-5a-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate

C42H58O8 — CID 102242319

IUPACmethyl (1R,3aS,5aS,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-5a-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
SMILESC=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(COC(=O)/C=C/c4ccc(O)c(O)c4)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C42H58O8/c1-25(2)28-15-20-41(37(47)48-8)21-22-42(24-49-35(46)14-10-27-9-12-30(44)31(45)23-27)29(36(28)41)11-13-33-39(6)18-17-34(50-26(3)43)38(4,5)32(39)16-19-40(33,42)7/h9-10,12,14,23,28-29,32-34,36,44-45H,1,11,13,15-22,24H2,2-8H3/b14-10+/t28-,29+,32-,33+,34-,36+,39-,40+,41-,42-/m0/s1
InChIKeyMYNPMSPOJZJPNX-PDVWXOHWSA-N
MW690.92 g/mol
LogP8.40
Rot. Bonds7

About methyl (1R,3aS,5aS,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-5a-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate

methyl (1R,3aS,5aS,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-5a-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate (PubChem CID 102242319) has the molecular formula C42H58O8 and a molecular weight of 690.92 g/mol. Its IUPAC name is methyl (1R,3aS,5aS,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-5a-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3aS,5aS,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-5a-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
PubChem CID102242319
Molecular FormulaC42H58O8
Molecular Weight690.92 g/mol
Exact Mass690.41
IUPAC Namemethyl (1R,3aS,5aS,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-5a-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
SMILESC=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(COC(=O)/C=C/c4ccc(O)c(O)c4)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C42H58O8/c1-25(2)28-15-20-41(37(47)48-8)21-22-42(24-49-35(46)14-10-27-9-12-30(44)31(45)23-27)29(36(28)41)11-13-33-39(6)18-17-34(50-26(3)43)38(4,5)32(39)16-19-40(33,42)7/h9-10,12,14,23,28-29,32-34,36,44-45H,1,11,13,15-22,24H2,2-8H3/b14-10+/t28-,29+,32-,33+,34-,36+,39-,40+,41-,42-/m0/s1
InChIKeyMYNPMSPOJZJPNX-PDVWXOHWSA-N
XLogP8.40
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.92
LogP ≤ 58.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (1R,3aS,5aS,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-5a-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate with MolForge

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Related Compounds

methyl (1R,3aS,5aS,5bR,7aR,9R,11aR,11bR,13aR,13bR)-9-acetyloxy-5a-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
CID 102242315
methyl (3aS,5aS,5bR,7aR,9S,11aR,11bR,13aR)-5a-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-9-hydroxy-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
CID 18293469
methyl (3aS,5aS,5bR,7aR,9S,11aR,11bR,13aR)-5a-[[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-9-hydroxy-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
CID 18293468
methyl (1R,3aS,5aS,5bR,7aR,11aR,11bR,13aR,13bR)-9-acetyloxy-5a-(acetyloxymethyl)-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
CID 101420438
9-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 74340583
methyl (1R,3aR,5aR,5bS,7aS,9R,11aR,11bS,13aR,13bR)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
CID 124904793
[(1S,3aR,5aS,5bS,7aS,9R,11aR,11bR,13aR,13bS)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] (Z)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162990114
[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS,13bS)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162894261
[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] (Z)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 132967546
9-hydroxy-5a-[(4-hydroxy-3-methoxybenzoyl)oxymethyl]-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 162906287
[9-[3-(4-methoxyphenyl)prop-2-enoyloxy]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 3-(4-methoxyphenyl)prop-2-enoate
CID 3807715
[(1R,3aR,5aR,5bR,11aR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 5273356

Frequently Asked Questions

What is the IUPAC name of methyl (1R,3aS,5aS,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-5a-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate?
The IUPAC name of methyl (1R,3aS,5aS,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-5a-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate (CID 102242319) is methyl (1R,3aS,5aS,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-5a-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate.
What is the SMILES notation for methyl (1R,3aS,5aS,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-5a-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate?
The canonical SMILES for methyl (1R,3aS,5aS,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-5a-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate is C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(COC(=O)/C=C/c4ccc(O)c(O)c4)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.
What is the InChIKey of methyl (1R,3aS,5aS,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-5a-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate?
The InChIKey is MYNPMSPOJZJPNX-PDVWXOHWSA-N. The full InChI is InChI=1S/C42H58O8/c1-25(2)28-15-20-41(37(47)48-8)21-22-42(24-49-35(46)14-10-27-9-12-30(44)31(45)23-27)29(36(28)41)11-13-33-39(6)18-17-34(50-26(3)43)38(4,5)32(39)16-19-40(33,42)7/h9-10,12,14,23,28-29,32-34,36,44-45H,1,11,13,15-22,24H2,2-8H3/b14-10+/t28-,29+,32-,33+,34-,36+,39-,40+,41-,42-/m0/s1.
What are the key properties of methyl (1R,3aS,5aS,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-5a-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate?
methyl (1R,3aS,5aS,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-5a-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate has a molecular weight of 690.92 g/mol, XLogP of 8.40, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3aS,5aS,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-5a-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate is sourced from PubChem (CID 102242319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).