methyl (2S,6aS,6bR,12aR,14bS)-2,6a,6b,9,9,12a-hexamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylate

C30H48O3 — CID 126737807

IUPACmethyl (2S,6aS,6bR,12aR,14bS)-2,6a,6b,9,9,12a-hexamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylate
SMILESCOC(=O)C12CC[C@H](C)C[C@H]1C1CCC3[C@@]4(C)CCC(=O)C(C)(C)C4CC[C@@]3(C)[C@@]1(C)CC2
InChIInChI=1S/C30H48O3/c1-19-10-15-30(25(32)33-7)17-16-28(5)20(21(30)18-19)8-9-23-27(4)13-12-24(31)26(2,3)22(27)11-14-29(23,28)6/h19-23H,8-18H2,1-7H3/t19-,20?,21-,22?,23?,27-,28-,29+,30?/m0/s1
InChIKeyCOHZGFWUSAOZAS-QOICSSIESA-N
MW456.71 g/mol
LogP7.22
Rot. Bonds1

About methyl (2S,6aS,6bR,12aR,14bS)-2,6a,6b,9,9,12a-hexamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylate

methyl (2S,6aS,6bR,12aR,14bS)-2,6a,6b,9,9,12a-hexamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylate (PubChem CID 126737807) has the molecular formula C30H48O3 and a molecular weight of 456.71 g/mol. Its IUPAC name is methyl (2S,6aS,6bR,12aR,14bS)-2,6a,6b,9,9,12a-hexamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylate.

Molecular Properties

Compound Namemethyl (2S,6aS,6bR,12aR,14bS)-2,6a,6b,9,9,12a-hexamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylate
PubChem CID126737807
Molecular FormulaC30H48O3
Molecular Weight456.71 g/mol
Exact Mass456.36
IUPAC Namemethyl (2S,6aS,6bR,12aR,14bS)-2,6a,6b,9,9,12a-hexamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylate
SMILESCOC(=O)C12CC[C@H](C)C[C@H]1C1CCC3[C@@]4(C)CCC(=O)C(C)(C)C4CC[C@@]3(C)[C@@]1(C)CC2
InChIInChI=1S/C30H48O3/c1-19-10-15-30(25(32)33-7)17-16-28(5)20(21(30)18-19)8-9-23-27(4)13-12-24(31)26(2,3)22(27)11-14-29(23,28)6/h19-23H,8-18H2,1-7H3/t19-,20?,21-,22?,23?,27-,28-,29+,30?/m0/s1
InChIKeyCOHZGFWUSAOZAS-QOICSSIESA-N
XLogP7.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.71
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (2S,6aS,6bR,12aR,14bS)-2,6a,6b,9,9,12a-hexamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylate with MolForge

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Related Compounds

methyl (4aS,6aR,6aR,6bR,12aR,14aR)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14,14a,14b-tetradecahydro-1H-picene-4a-carboxylate
CID 90473514
methyl (2S,6aS,6bR,12aR,14bS)-2,6a,6b,9,9,12a-hexamethylspiro[1,2,3,4,5,6,6a,7,8,8a,11,12,13,14,14a,14b-hexadecahydropicene-10,2'-1,3-dioxolane]-4a-carboxylate
CID 126739703
(3aS,5aR,5bR,11aR)-1-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a-pentamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
CID 146160206
(1S,3aS,5aR,5bR,11aR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-propan-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
CID 24867175
(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aS,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
CID 162852762
potassium (1R,5aR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate
CID 44655528
(1R,3aS,5aS,5bR,11aR,11bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbohydrazide
CID 70688770
methyl 2-[[(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl]amino]acetate
CID 10864330
(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-1-(2-hydroxyacetyl)-5a,5b,8,8,11a-pentamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
CID 100913692
1-acetyl-1,3a,5a,5b,8,8,11a-heptamethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-one
CID 162989730
11-hydroxy-4,4,6a,6b,8a,12,14b-heptamethyl-1,2,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydropicen-3-one
CID 131751901
(1R,3aS,5aS,5bR,11aR,11bR)-N-(2-hydroxyethyl)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide
CID 70688772

Frequently Asked Questions

What is the IUPAC name of methyl (2S,6aS,6bR,12aR,14bS)-2,6a,6b,9,9,12a-hexamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylate?
The IUPAC name of methyl (2S,6aS,6bR,12aR,14bS)-2,6a,6b,9,9,12a-hexamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylate (CID 126737807) is methyl (2S,6aS,6bR,12aR,14bS)-2,6a,6b,9,9,12a-hexamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylate.
What is the SMILES notation for methyl (2S,6aS,6bR,12aR,14bS)-2,6a,6b,9,9,12a-hexamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylate?
The canonical SMILES for methyl (2S,6aS,6bR,12aR,14bS)-2,6a,6b,9,9,12a-hexamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylate is COC(=O)C12CC[C@H](C)C[C@H]1C1CCC3[C@@]4(C)CCC(=O)C(C)(C)C4CC[C@@]3(C)[C@@]1(C)CC2.
What is the InChIKey of methyl (2S,6aS,6bR,12aR,14bS)-2,6a,6b,9,9,12a-hexamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylate?
The InChIKey is COHZGFWUSAOZAS-QOICSSIESA-N. The full InChI is InChI=1S/C30H48O3/c1-19-10-15-30(25(32)33-7)17-16-28(5)20(21(30)18-19)8-9-23-27(4)13-12-24(31)26(2,3)22(27)11-14-29(23,28)6/h19-23H,8-18H2,1-7H3/t19-,20?,21-,22?,23?,27-,28-,29+,30?/m0/s1.
What are the key properties of methyl (2S,6aS,6bR,12aR,14bS)-2,6a,6b,9,9,12a-hexamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylate?
methyl (2S,6aS,6bR,12aR,14bS)-2,6a,6b,9,9,12a-hexamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylate has a molecular weight of 456.71 g/mol, XLogP of 7.22, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,6aS,6bR,12aR,14bS)-2,6a,6b,9,9,12a-hexamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylate is sourced from PubChem (CID 126737807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).