methyl (4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-2-hydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-3,14-dioxo-5,6,7,8,9,10,11,12,12a,14a-decahydro-4aH-picene-4-carboxylate

C31H44O5 — CID 118731944

IUPACmethyl (4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-2-hydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-3,14-dioxo-5,6,7,8,9,10,11,12,12a,14a-decahydro-4aH-picene-4-carboxylate
SMILESCOC(=O)[C@@]1(C)C(=O)C(O)=C[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C31H44O5/c1-17-9-11-27(3)13-14-29(5)19(23(27)18(17)2)15-20(32)24-28(4)16-21(33)25(34)31(7,26(35)36-8)22(28)10-12-30(24,29)6/h15-18,22-24,33H,9-14H2,1-8H3/t17-,18+,22-,23+,24-,27-,28+,29-,30-,31-/m1/s1
InChIKeyNQFAVZLJJQCNRX-XWNJIUHMSA-N
MW496.69 g/mol
LogP6.23
Rot. Bonds1

About methyl (4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-2-hydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-3,14-dioxo-5,6,7,8,9,10,11,12,12a,14a-decahydro-4aH-picene-4-carboxylate

methyl (4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-2-hydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-3,14-dioxo-5,6,7,8,9,10,11,12,12a,14a-decahydro-4aH-picene-4-carboxylate (PubChem CID 118731944) has the molecular formula C31H44O5 and a molecular weight of 496.69 g/mol. Its IUPAC name is methyl (4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-2-hydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-3,14-dioxo-5,6,7,8,9,10,11,12,12a,14a-decahydro-4aH-picene-4-carboxylate.

Molecular Properties

Compound Namemethyl (4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-2-hydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-3,14-dioxo-5,6,7,8,9,10,11,12,12a,14a-decahydro-4aH-picene-4-carboxylate
PubChem CID118731944
Molecular FormulaC31H44O5
Molecular Weight496.69 g/mol
Exact Mass496.32
IUPAC Namemethyl (4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-2-hydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-3,14-dioxo-5,6,7,8,9,10,11,12,12a,14a-decahydro-4aH-picene-4-carboxylate
SMILESCOC(=O)[C@@]1(C)C(=O)C(O)=C[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C31H44O5/c1-17-9-11-27(3)13-14-29(5)19(23(27)18(17)2)15-20(32)24-28(4)16-21(33)25(34)31(7,26(35)36-8)22(28)10-12-30(24,29)6/h15-18,22-24,33H,9-14H2,1-8H3/t17-,18+,22-,23+,24-,27-,28+,29-,30-,31-/m1/s1
InChIKeyNQFAVZLJJQCNRX-XWNJIUHMSA-N
XLogP6.23
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.69
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl (4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-2-hydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-3,14-dioxo-5,6,7,8,9,10,11,12,12a,14a-decahydro-4aH-picene-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-2-hydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-3,14-dioxo-5,6,7,8,9,10,11,12,12a,14a-decahydro-4aH-picene-4-carboxylate?
The IUPAC name of methyl (4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-2-hydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-3,14-dioxo-5,6,7,8,9,10,11,12,12a,14a-decahydro-4aH-picene-4-carboxylate (CID 118731944) is methyl (4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-2-hydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-3,14-dioxo-5,6,7,8,9,10,11,12,12a,14a-decahydro-4aH-picene-4-carboxylate.
What is the SMILES notation for methyl (4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-2-hydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-3,14-dioxo-5,6,7,8,9,10,11,12,12a,14a-decahydro-4aH-picene-4-carboxylate?
The canonical SMILES for methyl (4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-2-hydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-3,14-dioxo-5,6,7,8,9,10,11,12,12a,14a-decahydro-4aH-picene-4-carboxylate is COC(=O)[C@@]1(C)C(=O)C(O)=C[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12.
What is the InChIKey of methyl (4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-2-hydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-3,14-dioxo-5,6,7,8,9,10,11,12,12a,14a-decahydro-4aH-picene-4-carboxylate?
The InChIKey is NQFAVZLJJQCNRX-XWNJIUHMSA-N. The full InChI is InChI=1S/C31H44O5/c1-17-9-11-27(3)13-14-29(5)19(23(27)18(17)2)15-20(32)24-28(4)16-21(33)25(34)31(7,26(35)36-8)22(28)10-12-30(24,29)6/h15-18,22-24,33H,9-14H2,1-8H3/t17-,18+,22-,23+,24-,27-,28+,29-,30-,31-/m1/s1.
What are the key properties of methyl (4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-2-hydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-3,14-dioxo-5,6,7,8,9,10,11,12,12a,14a-decahydro-4aH-picene-4-carboxylate?
methyl (4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-2-hydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-3,14-dioxo-5,6,7,8,9,10,11,12,12a,14a-decahydro-4aH-picene-4-carboxylate has a molecular weight of 496.69 g/mol, XLogP of 6.23, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-2-hydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-3,14-dioxo-5,6,7,8,9,10,11,12,12a,14a-decahydro-4aH-picene-4-carboxylate is sourced from PubChem (CID 118731944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).