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

C32H52O4 — CID 126739703

IUPACmethyl (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
SMILESCOC(=O)C12CC[C@H](C)C[C@H]1C1CCC3[C@@]4(C)CCC5(OCCO5)C(C)(C)C4CC[C@@]3(C)[C@@]1(C)CC2
InChIInChI=1S/C32H52O4/c1-21-10-13-31(26(33)34-7)16-15-29(5)22(23(31)20-21)8-9-25-28(4)14-17-32(35-18-19-36-32)27(2,3)24(28)11-12-30(25,29)6/h21-25H,8-20H2,1-7H3/t21-,22?,23-,24?,25?,28-,29-,30+,31?/m0/s1
InChIKeyJUMUVJLWHIZOEZ-WUPZRGJGSA-N
MW500.76 g/mol
LogP7.39
Rot. Bonds1

About 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

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 (PubChem CID 126739703) has the molecular formula C32H52O4 and a molecular weight of 500.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID126739703
Molecular FormulaC32H52O4
Molecular Weight500.76 g/mol
Exact Mass500.39
IUPAC Namemethyl (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
SMILESCOC(=O)C12CC[C@H](C)C[C@H]1C1CCC3[C@@]4(C)CCC5(OCCO5)C(C)(C)C4CC[C@@]3(C)[C@@]1(C)CC2
InChIInChI=1S/C32H52O4/c1-21-10-13-31(26(33)34-7)16-15-29(5)22(23(31)20-21)8-9-25-28(4)14-17-32(35-18-19-36-32)27(2,3)24(28)11-12-30(25,29)6/h21-25H,8-20H2,1-7H3/t21-,22?,23-,24?,25?,28-,29-,30+,31?/m0/s1
InChIKeyJUMUVJLWHIZOEZ-WUPZRGJGSA-N
XLogP7.39
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.76
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
methyl (4aS,6aR,6aR,6bR,8aR,10R,12aR,14aR,14bS)-10-chloro-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylate
CID 10838807
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 (1R,3aS,5aR,5bR,9S,11aR)-9-hydroxy-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 59419534
methyl (5bR,11aR)-9-hydroxy-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 5319516
methane;methyl (5aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate;prop-1-ene
CID 142337157
methyl (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-[3-(dicyclohexylamino)prop-1-ynyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-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;hydrochloride
CID 71526895
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
methyl 9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
CID 123242882
methyl (1R,3aS,5aR,5bR,9S,11aR)-9-acetamido-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 75203360
(1R,2R,5S,8R,9S,10R,13R,14R,20R)-8-acetyl-1,2,14,19,19-pentamethyl-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosane-5-carboxamide
CID 155811093
(4aS,6aR,6aR,6bR,12aR,14aR,14bR)-10,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,11,12,13,14,14a,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 22807284

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C12CC[C@H](C)C[C@H]1C1CCC3[C@@]4(C)CCC5(OCCO5)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-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?
The InChIKey is JUMUVJLWHIZOEZ-WUPZRGJGSA-N. The full InChI is InChI=1S/C32H52O4/c1-21-10-13-31(26(33)34-7)16-15-29(5)22(23(31)20-21)8-9-25-28(4)14-17-32(35-18-19-36-32)27(2,3)24(28)11-12-30(25,29)6/h21-25H,8-20H2,1-7H3/t21-,22?,23-,24?,25?,28-,29-,30+,31?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 500.76 g/mol, XLogP of 7.39, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126739703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).