dimethyl (1R,3aS,5aS,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a-(benzoyloxymethyl)-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,9-dicarboxylate

C40H56O6 — CID 171351861

IUPACdimethyl (1R,3aS,5aS,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a-(benzoyloxymethyl)-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,9-dicarboxylate
SMILESC=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(COC(=O)c4ccccc4)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](C(=O)OC)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C40H56O6/c1-25(2)27-16-21-39(35(43)45-8)22-23-40(24-46-33(41)26-12-10-9-11-13-26)28(32(27)39)14-15-31-37(5)19-17-29(34(42)44-7)36(3,4)30(37)18-20-38(31,40)6/h9-13,27-32H,1,14-24H2,2-8H3/t27-,28+,29+,30-,31+,32+,37-,38+,39-,40-/m0/s1
InChIKeyKFRIFELMEDXIAM-FIXFYVTASA-N
MW632.88 g/mol
LogP8.44
Rot. Bonds6

About dimethyl (1R,3aS,5aS,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a-(benzoyloxymethyl)-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,9-dicarboxylate

dimethyl (1R,3aS,5aS,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a-(benzoyloxymethyl)-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,9-dicarboxylate (PubChem CID 171351861) has the molecular formula C40H56O6 and a molecular weight of 632.88 g/mol. Its IUPAC name is dimethyl (1R,3aS,5aS,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a-(benzoyloxymethyl)-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,9-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,3aS,5aS,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a-(benzoyloxymethyl)-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,9-dicarboxylate
PubChem CID171351861
Molecular FormulaC40H56O6
Molecular Weight632.88 g/mol
Exact Mass632.41
IUPAC Namedimethyl (1R,3aS,5aS,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a-(benzoyloxymethyl)-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,9-dicarboxylate
SMILESC=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(COC(=O)c4ccccc4)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](C(=O)OC)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C40H56O6/c1-25(2)27-16-21-39(35(43)45-8)22-23-40(24-46-33(41)26-12-10-9-11-13-26)28(32(27)39)14-15-31-37(5)19-17-29(34(42)44-7)36(3,4)30(37)18-20-38(31,40)6/h9-13,27-32H,1,14-24H2,2-8H3/t27-,28+,29+,30-,31+,32+,37-,38+,39-,40-/m0/s1
InChIKeyKFRIFELMEDXIAM-FIXFYVTASA-N
XLogP8.44
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.88
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze dimethyl (1R,3aS,5aS,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a-(benzoyloxymethyl)-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,9-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,3aS,5aS,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a-(benzoyloxymethyl)-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,9-dicarboxylate?
The IUPAC name of dimethyl (1R,3aS,5aS,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a-(benzoyloxymethyl)-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,9-dicarboxylate (CID 171351861) is dimethyl (1R,3aS,5aS,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a-(benzoyloxymethyl)-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,9-dicarboxylate.
What is the SMILES notation for dimethyl (1R,3aS,5aS,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a-(benzoyloxymethyl)-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,9-dicarboxylate?
The canonical SMILES for dimethyl (1R,3aS,5aS,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a-(benzoyloxymethyl)-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,9-dicarboxylate is C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(COC(=O)c4ccccc4)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](C(=O)OC)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.
What is the InChIKey of dimethyl (1R,3aS,5aS,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a-(benzoyloxymethyl)-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,9-dicarboxylate?
The InChIKey is KFRIFELMEDXIAM-FIXFYVTASA-N. The full InChI is InChI=1S/C40H56O6/c1-25(2)27-16-21-39(35(43)45-8)22-23-40(24-46-33(41)26-12-10-9-11-13-26)28(32(27)39)14-15-31-37(5)19-17-29(34(42)44-7)36(3,4)30(37)18-20-38(31,40)6/h9-13,27-32H,1,14-24H2,2-8H3/t27-,28+,29+,30-,31+,32+,37-,38+,39-,40-/m0/s1.
What are the key properties of dimethyl (1R,3aS,5aS,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a-(benzoyloxymethyl)-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,9-dicarboxylate?
dimethyl (1R,3aS,5aS,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a-(benzoyloxymethyl)-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,9-dicarboxylate has a molecular weight of 632.88 g/mol, XLogP of 8.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,3aS,5aS,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a-(benzoyloxymethyl)-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,9-dicarboxylate is sourced from PubChem (CID 171351861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).