methyl (3R,3aR,4R,5aR,5bS,7aS,10R,11S,11aR,13aS,13bR)-3-(acetyloxymethyl)-1-formyl-4-hydroxy-3,5a,5b,10,11,13b-hexamethyl-3a,4,5,6,7,8,9,10,11,11a,13,13a-dodecahydrocyclopenta[a]chrysene-7a-carboxylate

C33H48O6 — CID 155813448

IUPACmethyl (3R,3aR,4R,5aR,5bS,7aS,10R,11S,11aR,13aS,13bR)-3-(acetyloxymethyl)-1-formyl-4-hydroxy-3,5a,5b,10,11,13b-hexamethyl-3a,4,5,6,7,8,9,10,11,11a,13,13a-dodecahydrocyclopenta[a]chrysene-7a-carboxylate
SMILESCOC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@@H]1C1=CC[C@@H]3[C@@]4(C)C(C=O)=C[C@@](C)(COC(C)=O)[C@@H]4[C@H](O)C[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C33H48O6/c1-19-11-12-33(28(37)38-8)14-13-30(5)23(26(33)20(19)2)9-10-25-31(30,6)16-24(36)27-29(4,18-39-21(3)35)15-22(17-34)32(25,27)7/h9,15,17,19-20,24-27,36H,10-14,16,18H2,1-8H3/t19-,20+,24-,25+,26-,27+,29+,30-,31-,32-,33+/m1/s1
InChIKeyBCNULLQVXRSQHR-BBHNXVIKSA-N
MW540.74 g/mol
LogP5.68
Rot. Bonds4

About methyl (3R,3aR,4R,5aR,5bS,7aS,10R,11S,11aR,13aS,13bR)-3-(acetyloxymethyl)-1-formyl-4-hydroxy-3,5a,5b,10,11,13b-hexamethyl-3a,4,5,6,7,8,9,10,11,11a,13,13a-dodecahydrocyclopenta[a]chrysene-7a-carboxylate

methyl (3R,3aR,4R,5aR,5bS,7aS,10R,11S,11aR,13aS,13bR)-3-(acetyloxymethyl)-1-formyl-4-hydroxy-3,5a,5b,10,11,13b-hexamethyl-3a,4,5,6,7,8,9,10,11,11a,13,13a-dodecahydrocyclopenta[a]chrysene-7a-carboxylate (PubChem CID 155813448) has the molecular formula C33H48O6 and a molecular weight of 540.74 g/mol. Its IUPAC name is methyl (3R,3aR,4R,5aR,5bS,7aS,10R,11S,11aR,13aS,13bR)-3-(acetyloxymethyl)-1-formyl-4-hydroxy-3,5a,5b,10,11,13b-hexamethyl-3a,4,5,6,7,8,9,10,11,11a,13,13a-dodecahydrocyclopenta[a]chrysene-7a-carboxylate.

Molecular Properties

Compound Namemethyl (3R,3aR,4R,5aR,5bS,7aS,10R,11S,11aR,13aS,13bR)-3-(acetyloxymethyl)-1-formyl-4-hydroxy-3,5a,5b,10,11,13b-hexamethyl-3a,4,5,6,7,8,9,10,11,11a,13,13a-dodecahydrocyclopenta[a]chrysene-7a-carboxylate
PubChem CID155813448
Molecular FormulaC33H48O6
Molecular Weight540.74 g/mol
Exact Mass540.35
IUPAC Namemethyl (3R,3aR,4R,5aR,5bS,7aS,10R,11S,11aR,13aS,13bR)-3-(acetyloxymethyl)-1-formyl-4-hydroxy-3,5a,5b,10,11,13b-hexamethyl-3a,4,5,6,7,8,9,10,11,11a,13,13a-dodecahydrocyclopenta[a]chrysene-7a-carboxylate
SMILESCOC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@@H]1C1=CC[C@@H]3[C@@]4(C)C(C=O)=C[C@@](C)(COC(C)=O)[C@@H]4[C@H](O)C[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C33H48O6/c1-19-11-12-33(28(37)38-8)14-13-30(5)23(26(33)20(19)2)9-10-25-31(30,6)16-24(36)27-29(4,18-39-21(3)35)15-22(17-34)32(25,27)7/h9,15,17,19-20,24-27,36H,10-14,16,18H2,1-8H3/t19-,20+,24-,25+,26-,27+,29+,30-,31-,32-,33+/m1/s1
InChIKeyBCNULLQVXRSQHR-BBHNXVIKSA-N
XLogP5.68
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.74
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (3R,3aR,4R,5aR,5bS,7aS,10R,11S,11aR,13aS,13bR)-3-(acetyloxymethyl)-1-formyl-4-hydroxy-3,5a,5b,10,11,13b-hexamethyl-3a,4,5,6,7,8,9,10,11,11a,13,13a-dodecahydrocyclopenta[a]chrysene-7a-carboxylate with MolForge

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Related Compounds

methyl (1S,2R,4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11R,12aR,14bS)-10,11-diacetyloxy-9-(acetyloxymethyl)-8-hydroxy-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
CID 155566331
methyl (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10-acetyloxy-9-(acetyloxymethyl)-11-methoxy-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
CID 171345223
methyl (1S,2R,4aS,6aR,6aS,6bR,10S,11R,12aR,14bS)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
CID 91191625
methyl (1S,2R,4aS,6aS,6aS,6bR,8aR,10R,11R,12aR,14bS)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
CID 162964468
methyl (1S,2R,4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11R,12aR,14bS)-8,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-11-[(E)-3-phenylprop-2-enoyl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
CID 155537970
methyl (1S,2S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-acetyloxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
CID 44602522
methyl (1R,2S,5S,8R,9S,15R)-20-(hydroxymethyl)-1,2,8,9,15,20-hexamethyl-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricos-11-ene-5-carboxylate
CID 90951714
methyl 2-[[(1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10,11-diacetyloxy-9-(acetyloxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carbonyl]amino]acetate
CID 122230113
methyl (1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-11-methylidene-10-oxo-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylate
CID 122188198
2-methoxyethoxymethyl (1S,2R,4aS,6aS,6bR,9R,10R,11R,12aR)-10,11-diacetyloxy-9-(acetyloxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
CID 73351324
methyl 10,11-dihydroxy-1-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
CID 162981036
methyl (2R,10R,14R,15S,18S,21R,22S)-4-hydroxy-2,10,14,15,21,22-hexamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene-18-carboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl (3R,3aR,4R,5aR,5bS,7aS,10R,11S,11aR,13aS,13bR)-3-(acetyloxymethyl)-1-formyl-4-hydroxy-3,5a,5b,10,11,13b-hexamethyl-3a,4,5,6,7,8,9,10,11,11a,13,13a-dodecahydrocyclopenta[a]chrysene-7a-carboxylate?
The IUPAC name of methyl (3R,3aR,4R,5aR,5bS,7aS,10R,11S,11aR,13aS,13bR)-3-(acetyloxymethyl)-1-formyl-4-hydroxy-3,5a,5b,10,11,13b-hexamethyl-3a,4,5,6,7,8,9,10,11,11a,13,13a-dodecahydrocyclopenta[a]chrysene-7a-carboxylate (CID 155813448) is methyl (3R,3aR,4R,5aR,5bS,7aS,10R,11S,11aR,13aS,13bR)-3-(acetyloxymethyl)-1-formyl-4-hydroxy-3,5a,5b,10,11,13b-hexamethyl-3a,4,5,6,7,8,9,10,11,11a,13,13a-dodecahydrocyclopenta[a]chrysene-7a-carboxylate.
What is the SMILES notation for methyl (3R,3aR,4R,5aR,5bS,7aS,10R,11S,11aR,13aS,13bR)-3-(acetyloxymethyl)-1-formyl-4-hydroxy-3,5a,5b,10,11,13b-hexamethyl-3a,4,5,6,7,8,9,10,11,11a,13,13a-dodecahydrocyclopenta[a]chrysene-7a-carboxylate?
The canonical SMILES for methyl (3R,3aR,4R,5aR,5bS,7aS,10R,11S,11aR,13aS,13bR)-3-(acetyloxymethyl)-1-formyl-4-hydroxy-3,5a,5b,10,11,13b-hexamethyl-3a,4,5,6,7,8,9,10,11,11a,13,13a-dodecahydrocyclopenta[a]chrysene-7a-carboxylate is COC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@@H]1C1=CC[C@@H]3[C@@]4(C)C(C=O)=C[C@@](C)(COC(C)=O)[C@@H]4[C@H](O)C[C@@]3(C)[C@]1(C)CC2.
What is the InChIKey of methyl (3R,3aR,4R,5aR,5bS,7aS,10R,11S,11aR,13aS,13bR)-3-(acetyloxymethyl)-1-formyl-4-hydroxy-3,5a,5b,10,11,13b-hexamethyl-3a,4,5,6,7,8,9,10,11,11a,13,13a-dodecahydrocyclopenta[a]chrysene-7a-carboxylate?
The InChIKey is BCNULLQVXRSQHR-BBHNXVIKSA-N. The full InChI is InChI=1S/C33H48O6/c1-19-11-12-33(28(37)38-8)14-13-30(5)23(26(33)20(19)2)9-10-25-31(30,6)16-24(36)27-29(4,18-39-21(3)35)15-22(17-34)32(25,27)7/h9,15,17,19-20,24-27,36H,10-14,16,18H2,1-8H3/t19-,20+,24-,25+,26-,27+,29+,30-,31-,32-,33+/m1/s1.
What are the key properties of methyl (3R,3aR,4R,5aR,5bS,7aS,10R,11S,11aR,13aS,13bR)-3-(acetyloxymethyl)-1-formyl-4-hydroxy-3,5a,5b,10,11,13b-hexamethyl-3a,4,5,6,7,8,9,10,11,11a,13,13a-dodecahydrocyclopenta[a]chrysene-7a-carboxylate?
methyl (3R,3aR,4R,5aR,5bS,7aS,10R,11S,11aR,13aS,13bR)-3-(acetyloxymethyl)-1-formyl-4-hydroxy-3,5a,5b,10,11,13b-hexamethyl-3a,4,5,6,7,8,9,10,11,11a,13,13a-dodecahydrocyclopenta[a]chrysene-7a-carboxylate has a molecular weight of 540.74 g/mol, XLogP of 5.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,3aR,4R,5aR,5bS,7aS,10R,11S,11aR,13aS,13bR)-3-(acetyloxymethyl)-1-formyl-4-hydroxy-3,5a,5b,10,11,13b-hexamethyl-3a,4,5,6,7,8,9,10,11,11a,13,13a-dodecahydrocyclopenta[a]chrysene-7a-carboxylate is sourced from PubChem (CID 155813448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).