[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-phenylmethoxycarbonyl-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] (2S)-pyrrolidine-2-carboxylate

C42H59NO5 — CID 155534489

IUPAC[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-phenylmethoxycarbonyl-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] (2S)-pyrrolidine-2-carboxylate
SMILESCC1(C)[C@@H](OC(=O)[C@@H]2CCCN2)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)OCc6ccccc6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C42H59NO5/c1-37(2)32-15-18-42(7)34(40(32,5)17-16-33(37)48-35(45)30-14-11-23-43-30)31(44)24-28-29-25-39(4,20-19-38(29,3)21-22-41(28,42)6)36(46)47-26-27-12-9-8-10-13-27/h8-10,12-13,24,29-30,32-34,43H,11,14-23,25-26H2,1-7H3/t29-,30-,32-,33-,34+,38+,39-,40-,41+,42+/m0/s1
InChIKeyGITBXSXVCBVUDS-VLVVNDNXSA-N
MW657.94 g/mol
LogP8.37
Rot. Bonds5

About [(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-phenylmethoxycarbonyl-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] (2S)-pyrrolidine-2-carboxylate

[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-phenylmethoxycarbonyl-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] (2S)-pyrrolidine-2-carboxylate (PubChem CID 155534489) has the molecular formula C42H59NO5 and a molecular weight of 657.94 g/mol. Its IUPAC name is [(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-phenylmethoxycarbonyl-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] (2S)-pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-phenylmethoxycarbonyl-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] (2S)-pyrrolidine-2-carboxylate
PubChem CID155534489
Molecular FormulaC42H59NO5
Molecular Weight657.94 g/mol
Exact Mass657.44
IUPAC Name[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-phenylmethoxycarbonyl-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] (2S)-pyrrolidine-2-carboxylate
SMILESCC1(C)[C@@H](OC(=O)[C@@H]2CCCN2)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)OCc6ccccc6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C42H59NO5/c1-37(2)32-15-18-42(7)34(40(32,5)17-16-33(37)48-35(45)30-14-11-23-43-30)31(44)24-28-29-25-39(4,20-19-38(29,3)21-22-41(28,42)6)36(46)47-26-27-12-9-8-10-13-27/h8-10,12-13,24,29-30,32-34,43H,11,14-23,25-26H2,1-7H3/t29-,30-,32-,33-,34+,38+,39-,40-,41+,42+/m0/s1
InChIKeyGITBXSXVCBVUDS-VLVVNDNXSA-N
XLogP8.37
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.94
LogP ≤ 58.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-phenylmethoxycarbonyl-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] (2S)-pyrrolidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-phenylmethoxycarbonyl-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] (2S)-pyrrolidine-2-carboxylate?
The IUPAC name of [(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-phenylmethoxycarbonyl-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] (2S)-pyrrolidine-2-carboxylate (CID 155534489) is [(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-phenylmethoxycarbonyl-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] (2S)-pyrrolidine-2-carboxylate.
What is the SMILES notation for [(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-phenylmethoxycarbonyl-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] (2S)-pyrrolidine-2-carboxylate?
The canonical SMILES for [(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-phenylmethoxycarbonyl-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] (2S)-pyrrolidine-2-carboxylate is CC1(C)[C@@H](OC(=O)[C@@H]2CCCN2)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)OCc6ccccc6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12.
What is the InChIKey of [(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-phenylmethoxycarbonyl-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] (2S)-pyrrolidine-2-carboxylate?
The InChIKey is GITBXSXVCBVUDS-VLVVNDNXSA-N. The full InChI is InChI=1S/C42H59NO5/c1-37(2)32-15-18-42(7)34(40(32,5)17-16-33(37)48-35(45)30-14-11-23-43-30)31(44)24-28-29-25-39(4,20-19-38(29,3)21-22-41(28,42)6)36(46)47-26-27-12-9-8-10-13-27/h8-10,12-13,24,29-30,32-34,43H,11,14-23,25-26H2,1-7H3/t29-,30-,32-,33-,34+,38+,39-,40-,41+,42+/m0/s1.
What are the key properties of [(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-phenylmethoxycarbonyl-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] (2S)-pyrrolidine-2-carboxylate?
[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-phenylmethoxycarbonyl-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] (2S)-pyrrolidine-2-carboxylate has a molecular weight of 657.94 g/mol, XLogP of 8.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-phenylmethoxycarbonyl-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] (2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 155534489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).