methyl (2S,3R,3aS,5aR,5bS,7aS,11aS,13aR,13bS)-2-hydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,10,10,13b-pentamethyl-1,2,3,3a,4,5,6,7,8,9,11,11a,13,13a-tetradecahydrocyclopenta[a]chrysene-7a-carboxylate

C31H50O4 — CID 23247630

IUPACmethyl (2S,3R,3aS,5aR,5bS,7aS,11aS,13aR,13bS)-2-hydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,10,10,13b-pentamethyl-1,2,3,3a,4,5,6,7,8,9,11,11a,13,13a-tetradecahydrocyclopenta[a]chrysene-7a-carboxylate
SMILESCOC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@H](O)[C@H](C(C)(C)O)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C31H50O4/c1-26(2)13-15-31(25(33)35-8)16-14-29(6)19(21(31)17-26)9-10-23-28(5)18-22(32)24(27(3,4)34)20(28)11-12-30(23,29)7/h9,20-24,32,34H,10-18H2,1-8H3/t20-,21-,22-,23+,24+,28-,29+,30+,31-/m0/s1
InChIKeyCIICZRGOAHPQMX-LMIQKKRZSA-N
MW486.74 g/mol
LogP6.29
Rot. Bonds2

About methyl (2S,3R,3aS,5aR,5bS,7aS,11aS,13aR,13bS)-2-hydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,10,10,13b-pentamethyl-1,2,3,3a,4,5,6,7,8,9,11,11a,13,13a-tetradecahydrocyclopenta[a]chrysene-7a-carboxylate

methyl (2S,3R,3aS,5aR,5bS,7aS,11aS,13aR,13bS)-2-hydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,10,10,13b-pentamethyl-1,2,3,3a,4,5,6,7,8,9,11,11a,13,13a-tetradecahydrocyclopenta[a]chrysene-7a-carboxylate (PubChem CID 23247630) has the molecular formula C31H50O4 and a molecular weight of 486.74 g/mol. Its IUPAC name is methyl (2S,3R,3aS,5aR,5bS,7aS,11aS,13aR,13bS)-2-hydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,10,10,13b-pentamethyl-1,2,3,3a,4,5,6,7,8,9,11,11a,13,13a-tetradecahydrocyclopenta[a]chrysene-7a-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R,3aS,5aR,5bS,7aS,11aS,13aR,13bS)-2-hydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,10,10,13b-pentamethyl-1,2,3,3a,4,5,6,7,8,9,11,11a,13,13a-tetradecahydrocyclopenta[a]chrysene-7a-carboxylate
PubChem CID23247630
Molecular FormulaC31H50O4
Molecular Weight486.74 g/mol
Exact Mass486.37
IUPAC Namemethyl (2S,3R,3aS,5aR,5bS,7aS,11aS,13aR,13bS)-2-hydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,10,10,13b-pentamethyl-1,2,3,3a,4,5,6,7,8,9,11,11a,13,13a-tetradecahydrocyclopenta[a]chrysene-7a-carboxylate
SMILESCOC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@H](O)[C@H](C(C)(C)O)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C31H50O4/c1-26(2)13-15-31(25(33)35-8)16-14-29(6)19(21(31)17-26)9-10-23-28(5)18-22(32)24(27(3,4)34)20(28)11-12-30(23,29)7/h9,20-24,32,34H,10-18H2,1-8H3/t20-,21-,22-,23+,24+,28-,29+,30+,31-/m0/s1
InChIKeyCIICZRGOAHPQMX-LMIQKKRZSA-N
XLogP6.29
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.74
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2S,3R,3aS,5aR,5bS,7aS,11aS,13aR,13bS)-2-hydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,10,10,13b-pentamethyl-1,2,3,3a,4,5,6,7,8,9,11,11a,13,13a-tetradecahydrocyclopenta[a]chrysene-7a-carboxylate with MolForge

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Related Compounds

methyl (4aS,6aR,6aS,6bR,8aR,12aR,14bS)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 22294582
methyl (4aS,6aS,6aR,6bR,8aR,10R,11R,12aR,14bS)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 162953517
methyl (4aS,6aS,6bR,10S,12aR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 71078945
methyl (4aS,6aR,6aS,6bR,8aR,10S,11S,12aR,14bS)-11-acetyloxy-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 57397350
dimethyl (3S,4S,4aS,6aR,6bS,8aS,12aS,14aR,14bR)-3-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate
CID 162975761
methyl (3aS,5aR,5bS,7aS,11aS,13aR,13bR)-5a,5b,10,10,13b-pentamethyl-3-oxo-2,3a,4,5,6,7,8,9,11,11a,13,13a-dodecahydro-1H-cyclopenta[a]chrysene-7a-carboxylate
CID 10598538
3-hydroxy-2-methoxy-8a-methoxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
CID 619167
methyl (3E,5aR,5bS,7aS,11aS,13aR,13bR)-3-hydroxyimino-5a,5b,10,10,13b-pentamethyl-2,3a,4,5,6,7,8,9,11,11a,13,13a-dodecahydro-1H-cyclopenta[a]chrysene-7a-carboxylate
CID 10972241
methyl (4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 91266281
methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 11124097
methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-methylsulfonyloxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 15549043
methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[tert-butyl(dimethyl)silyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 10698548

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,3aS,5aR,5bS,7aS,11aS,13aR,13bS)-2-hydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,10,10,13b-pentamethyl-1,2,3,3a,4,5,6,7,8,9,11,11a,13,13a-tetradecahydrocyclopenta[a]chrysene-7a-carboxylate?
The IUPAC name of methyl (2S,3R,3aS,5aR,5bS,7aS,11aS,13aR,13bS)-2-hydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,10,10,13b-pentamethyl-1,2,3,3a,4,5,6,7,8,9,11,11a,13,13a-tetradecahydrocyclopenta[a]chrysene-7a-carboxylate (CID 23247630) is methyl (2S,3R,3aS,5aR,5bS,7aS,11aS,13aR,13bS)-2-hydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,10,10,13b-pentamethyl-1,2,3,3a,4,5,6,7,8,9,11,11a,13,13a-tetradecahydrocyclopenta[a]chrysene-7a-carboxylate.
What is the SMILES notation for methyl (2S,3R,3aS,5aR,5bS,7aS,11aS,13aR,13bS)-2-hydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,10,10,13b-pentamethyl-1,2,3,3a,4,5,6,7,8,9,11,11a,13,13a-tetradecahydrocyclopenta[a]chrysene-7a-carboxylate?
The canonical SMILES for methyl (2S,3R,3aS,5aR,5bS,7aS,11aS,13aR,13bS)-2-hydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,10,10,13b-pentamethyl-1,2,3,3a,4,5,6,7,8,9,11,11a,13,13a-tetradecahydrocyclopenta[a]chrysene-7a-carboxylate is COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@H](O)[C@H](C(C)(C)O)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2.
What is the InChIKey of methyl (2S,3R,3aS,5aR,5bS,7aS,11aS,13aR,13bS)-2-hydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,10,10,13b-pentamethyl-1,2,3,3a,4,5,6,7,8,9,11,11a,13,13a-tetradecahydrocyclopenta[a]chrysene-7a-carboxylate?
The InChIKey is CIICZRGOAHPQMX-LMIQKKRZSA-N. The full InChI is InChI=1S/C31H50O4/c1-26(2)13-15-31(25(33)35-8)16-14-29(6)19(21(31)17-26)9-10-23-28(5)18-22(32)24(27(3,4)34)20(28)11-12-30(23,29)7/h9,20-24,32,34H,10-18H2,1-8H3/t20-,21-,22-,23+,24+,28-,29+,30+,31-/m0/s1.
What are the key properties of methyl (2S,3R,3aS,5aR,5bS,7aS,11aS,13aR,13bS)-2-hydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,10,10,13b-pentamethyl-1,2,3,3a,4,5,6,7,8,9,11,11a,13,13a-tetradecahydrocyclopenta[a]chrysene-7a-carboxylate?
methyl (2S,3R,3aS,5aR,5bS,7aS,11aS,13aR,13bS)-2-hydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,10,10,13b-pentamethyl-1,2,3,3a,4,5,6,7,8,9,11,11a,13,13a-tetradecahydrocyclopenta[a]chrysene-7a-carboxylate has a molecular weight of 486.74 g/mol, XLogP of 6.29, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,3aS,5aR,5bS,7aS,11aS,13aR,13bS)-2-hydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,10,10,13b-pentamethyl-1,2,3,3a,4,5,6,7,8,9,11,11a,13,13a-tetradecahydrocyclopenta[a]chrysene-7a-carboxylate is sourced from PubChem (CID 23247630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).