methyl (2S,3S)-2-[[(4aS,6aR,6aS,6bR,8aR,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-carbonyl]amino]-3-methylpentanoate

C37H59NO4 — CID 42644662

IUPACmethyl (2S,3S)-2-[[(4aS,6aR,6aS,6bR,8aR,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-carbonyl]amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(=O)OC
InChIInChI=1S/C37H59NO4/c1-11-23(2)29(30(40)42-10)38-31(41)37-20-18-32(3,4)22-25(37)24-12-13-27-34(7)16-15-28(39)33(5,6)26(34)14-17-36(27,9)35(24,8)19-21-37/h12,23,25-27,29H,11,13-22H2,1-10H3,(H,38,41)/t23-,25-,26-,27+,29-,34-,35+,36+,37-/m0/s1
InChIKeyCWWLTKYIIKZQSD-WGAQHSOXSA-N
MW581.88 g/mol
LogP8.06
Rot. Bonds5

About methyl (2S,3S)-2-[[(4aS,6aR,6aS,6bR,8aR,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-carbonyl]amino]-3-methylpentanoate

methyl (2S,3S)-2-[[(4aS,6aR,6aS,6bR,8aR,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-carbonyl]amino]-3-methylpentanoate (PubChem CID 42644662) has the molecular formula C37H59NO4 and a molecular weight of 581.88 g/mol. Its IUPAC name is methyl (2S,3S)-2-[[(4aS,6aR,6aS,6bR,8aR,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-carbonyl]amino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-[[(4aS,6aR,6aS,6bR,8aR,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-carbonyl]amino]-3-methylpentanoate
PubChem CID42644662
Molecular FormulaC37H59NO4
Molecular Weight581.88 g/mol
Exact Mass581.44
IUPAC Namemethyl (2S,3S)-2-[[(4aS,6aR,6aS,6bR,8aR,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-carbonyl]amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(=O)OC
InChIInChI=1S/C37H59NO4/c1-11-23(2)29(30(40)42-10)38-31(41)37-20-18-32(3,4)22-25(37)24-12-13-27-34(7)16-15-28(39)33(5,6)26(34)14-17-36(27,9)35(24,8)19-21-37/h12,23,25-27,29H,11,13-22H2,1-10H3,(H,38,41)/t23-,25-,26-,27+,29-,34-,35+,36+,37-/m0/s1
InChIKeyCWWLTKYIIKZQSD-WGAQHSOXSA-N
XLogP8.06
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.88
LogP ≤ 58.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2S,3S)-2-[[(4aS,6aR,6aS,6bR,8aR,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-carbonyl]amino]-3-methylpentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-[[(4aS,6aR,6aS,6bR,8aR,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-carbonyl]amino]-3-methylpentanoate?
The IUPAC name of methyl (2S,3S)-2-[[(4aS,6aR,6aS,6bR,8aR,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-carbonyl]amino]-3-methylpentanoate (CID 42644662) is methyl (2S,3S)-2-[[(4aS,6aR,6aS,6bR,8aR,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-carbonyl]amino]-3-methylpentanoate.
What is the SMILES notation for methyl (2S,3S)-2-[[(4aS,6aR,6aS,6bR,8aR,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-carbonyl]amino]-3-methylpentanoate?
The canonical SMILES for methyl (2S,3S)-2-[[(4aS,6aR,6aS,6bR,8aR,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-carbonyl]amino]-3-methylpentanoate is CC[C@H](C)[C@H](NC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(=O)OC.
What is the InChIKey of methyl (2S,3S)-2-[[(4aS,6aR,6aS,6bR,8aR,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-carbonyl]amino]-3-methylpentanoate?
The InChIKey is CWWLTKYIIKZQSD-WGAQHSOXSA-N. The full InChI is InChI=1S/C37H59NO4/c1-11-23(2)29(30(40)42-10)38-31(41)37-20-18-32(3,4)22-25(37)24-12-13-27-34(7)16-15-28(39)33(5,6)26(34)14-17-36(27,9)35(24,8)19-21-37/h12,23,25-27,29H,11,13-22H2,1-10H3,(H,38,41)/t23-,25-,26-,27+,29-,34-,35+,36+,37-/m0/s1.
What are the key properties of methyl (2S,3S)-2-[[(4aS,6aR,6aS,6bR,8aR,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-carbonyl]amino]-3-methylpentanoate?
methyl (2S,3S)-2-[[(4aS,6aR,6aS,6bR,8aR,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-carbonyl]amino]-3-methylpentanoate has a molecular weight of 581.88 g/mol, XLogP of 8.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-[[(4aS,6aR,6aS,6bR,8aR,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-carbonyl]amino]-3-methylpentanoate is sourced from PubChem (CID 42644662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).