methyl (4aS,6aS,6bR,8aR,12aR,14bR)-14-bromo-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate

C31H47BrO3 — CID 71078975

IUPACmethyl (4aS,6aS,6bR,8aR,12aR,14bR)-14-bromo-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate
SMILESCOC(=O)[C@]12CCC(C)(C)C[C@H]1C1=C(Br)CC3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C31H47BrO3/c1-26(2)13-15-31(25(34)35-8)16-14-30(7)24(19(31)18-26)20(32)17-22-28(5)11-10-23(33)27(3,4)21(28)9-12-29(22,30)6/h19,21-22H,9-18H2,1-8H3/t19-,21-,22?,28-,29+,30+,31-/m0/s1
InChIKeyIOUNSBKMPWOQQL-CPSARVBCSA-N
MW547.62 g/mol
LogP8.25
Rot. Bonds1

About methyl (4aS,6aS,6bR,8aR,12aR,14bR)-14-bromo-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate

methyl (4aS,6aS,6bR,8aR,12aR,14bR)-14-bromo-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate (PubChem CID 71078975) has the molecular formula C31H47BrO3 and a molecular weight of 547.62 g/mol. Its IUPAC name is methyl (4aS,6aS,6bR,8aR,12aR,14bR)-14-bromo-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate.

Molecular Properties

Compound Namemethyl (4aS,6aS,6bR,8aR,12aR,14bR)-14-bromo-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate
PubChem CID71078975
Molecular FormulaC31H47BrO3
Molecular Weight547.62 g/mol
Exact Mass546.27
IUPAC Namemethyl (4aS,6aS,6bR,8aR,12aR,14bR)-14-bromo-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate
SMILESCOC(=O)[C@]12CCC(C)(C)C[C@H]1C1=C(Br)CC3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C31H47BrO3/c1-26(2)13-15-31(25(34)35-8)16-14-30(7)24(19(31)18-26)20(32)17-22-28(5)11-10-23(33)27(3,4)21(28)9-12-29(22,30)6/h19,21-22H,9-18H2,1-8H3/t19-,21-,22?,28-,29+,30+,31-/m0/s1
InChIKeyIOUNSBKMPWOQQL-CPSARVBCSA-N
XLogP8.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.62
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (4aS,6aS,6bR,8aR,12aR,14bR)-14-bromo-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate with MolForge

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Related Compounds

methyl 2,2,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-4a-carboxylate
CID 629026
benzyl (4aS,6aS,6bR,12aR)-14-chloro-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate
CID 71079100
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 (4aS,6aR,6aR,6bR,12aR)-6a-(hydroxymethyl)-2,2,6b,9,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate
CID 10576857
methyl 1,6a,6b,9,9,12a-hexamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 123614291
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aS,6bR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate
CID 155978635
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
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,6aS,6bR,8aR,12aR,14bS)-11-bromo-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14b-decahydro-1H-picene-4a-carboxylate
CID 10840295
methyl (2S,4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,11,12,13,14a,14b-tetradecahydropicene-2-carboxylate
CID 73055616
(4aS,6aS,6bR,8aS,12aS,14aS,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one
CID 154827960
(2S)-2-[[(4aS,6aR,6aS,6bR,8aR,12aR,14bR)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carbonyl]amino]-3-methylbutanoic acid
CID 45482026

Frequently Asked Questions

What is the IUPAC name of methyl (4aS,6aS,6bR,8aR,12aR,14bR)-14-bromo-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate?
The IUPAC name of methyl (4aS,6aS,6bR,8aR,12aR,14bR)-14-bromo-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate (CID 71078975) is methyl (4aS,6aS,6bR,8aR,12aR,14bR)-14-bromo-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate.
What is the SMILES notation for methyl (4aS,6aS,6bR,8aR,12aR,14bR)-14-bromo-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate?
The canonical SMILES for methyl (4aS,6aS,6bR,8aR,12aR,14bR)-14-bromo-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate is COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=C(Br)CC3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2.
What is the InChIKey of methyl (4aS,6aS,6bR,8aR,12aR,14bR)-14-bromo-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate?
The InChIKey is IOUNSBKMPWOQQL-CPSARVBCSA-N. The full InChI is InChI=1S/C31H47BrO3/c1-26(2)13-15-31(25(34)35-8)16-14-30(7)24(19(31)18-26)20(32)17-22-28(5)11-10-23(33)27(3,4)21(28)9-12-29(22,30)6/h19,21-22H,9-18H2,1-8H3/t19-,21-,22?,28-,29+,30+,31-/m0/s1.
What are the key properties of methyl (4aS,6aS,6bR,8aR,12aR,14bR)-14-bromo-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate?
methyl (4aS,6aS,6bR,8aR,12aR,14bR)-14-bromo-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate has a molecular weight of 547.62 g/mol, XLogP of 8.25, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aS,6aS,6bR,8aR,12aR,14bR)-14-bromo-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate is sourced from PubChem (CID 71078975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).