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

C31H51ClO2 — CID 10838807

IUPACmethyl (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
SMILESCOC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@@H](Cl)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C31H51ClO2/c1-26(2)15-17-31(25(33)34-8)18-16-29(6)20(21(31)19-26)9-10-23-28(5)13-12-24(32)27(3,4)22(28)11-14-30(23,29)7/h20-24H,9-19H2,1-8H3/t20-,21+,22+,23-,24-,28+,29-,30-,31+/m1/s1
InChIKeySXHOSXXKIMMQQD-NWZPQFJUSA-N
MW491.20 g/mol
LogP8.65
Rot. Bonds1

About 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

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 (PubChem CID 10838807) has the molecular formula C31H51ClO2 and a molecular weight of 491.20 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID10838807
Molecular FormulaC31H51ClO2
Molecular Weight491.20 g/mol
Exact Mass490.36
IUPAC Namemethyl (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
SMILESCOC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@@H](Cl)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C31H51ClO2/c1-26(2)15-17-31(25(33)34-8)18-16-29(6)20(21(31)19-26)9-10-23-28(5)13-12-24(32)27(3,4)22(28)11-14-30(23,29)7/h20-24H,9-19H2,1-8H3/t20-,21+,22+,23-,24-,28+,29-,30-,31+/m1/s1
InChIKeySXHOSXXKIMMQQD-NWZPQFJUSA-N
XLogP8.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.20
LogP ≤ 58.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 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
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-hydroxy-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 42632129
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 (4aS,6aR,6bR,12aR)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,6a,7,8,8a,10,11,12,13,14a,14b-tetradecahydro-1H-picene-4a-carboxylate
CID 146158388
methyl (4aS,6aR,6bR,10S,12aR,14aR,14bR)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,6a,7,8,8a,10,11,12,13,14a,14b-tetradecahydro-1H-picene-4a-carboxylate
CID 71650752
(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
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
(6bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-ol
CID 143880884
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
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 (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 (4aS,6aR,6aR,6bR,8aR,10S,12aS,14aR,14bR)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,14a,14b-tetradecahydropicene-4a-carboxylate
CID 97305161

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@@H](Cl)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2.
What is the InChIKey of 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?
The InChIKey is SXHOSXXKIMMQQD-NWZPQFJUSA-N. The full InChI is InChI=1S/C31H51ClO2/c1-26(2)15-17-31(25(33)34-8)18-16-29(6)20(21(31)19-26)9-10-23-28(5)13-12-24(32)27(3,4)22(28)11-14-30(23,29)7/h20-24H,9-19H2,1-8H3/t20-,21+,22+,23-,24-,28+,29-,30-,31+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 491.20 g/mol, XLogP of 8.65, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10838807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).