tert-butyl 2-[[(1S,2R,4aS,6aR,6bS,8aR,12aS,14aR,14bS)-10-hydroxy-11-isocyano-1,2,6a,6b,9,9,12a-heptamethyl-14-oxo-1,2,3,4,5,6,7,8,8a,12,14a,14b-dodecahydropicen-4a-yl]methyl]-3-oxopyrazolidine-1-carboxylate

C39H57N3O5 — CID 171454374

IUPACtert-butyl 2-[[(1S,2R,4aS,6aR,6bS,8aR,12aS,14aR,14bS)-10-hydroxy-11-isocyano-1,2,6a,6b,9,9,12a-heptamethyl-14-oxo-1,2,3,4,5,6,7,8,8a,12,14a,14b-dodecahydropicen-4a-yl]methyl]-3-oxopyrazolidine-1-carboxylate
SMILES[C-]#[N+]C1=C(O)C(C)(C)[C@@H]2CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(CN5C(=O)CCN5C(=O)OC(C)(C)C)CC[C@]43C)[C@@]2(C)C1
InChIInChI=1S/C39H57N3O5/c1-23-12-16-39(22-42-29(44)14-19-41(42)33(46)47-34(3,4)5)18-17-38(10)31(30(39)24(23)2)26(43)20-28-36(8)21-25(40-11)32(45)35(6,7)27(36)13-15-37(28,38)9/h20,23-24,27,30-31,45H,12-19,21-22H2,1-10H3/t23-,24+,27+,30+,31-,36+,37-,38-,39-/m1/s1
InChIKeyWZBIVIAFMUTCFW-BZQFNQDQSA-N
MW647.90 g/mol
LogP8.51
Rot. Bonds2

About tert-butyl 2-[[(1S,2R,4aS,6aR,6bS,8aR,12aS,14aR,14bS)-10-hydroxy-11-isocyano-1,2,6a,6b,9,9,12a-heptamethyl-14-oxo-1,2,3,4,5,6,7,8,8a,12,14a,14b-dodecahydropicen-4a-yl]methyl]-3-oxopyrazolidine-1-carboxylate

tert-butyl 2-[[(1S,2R,4aS,6aR,6bS,8aR,12aS,14aR,14bS)-10-hydroxy-11-isocyano-1,2,6a,6b,9,9,12a-heptamethyl-14-oxo-1,2,3,4,5,6,7,8,8a,12,14a,14b-dodecahydropicen-4a-yl]methyl]-3-oxopyrazolidine-1-carboxylate (PubChem CID 171454374) has the molecular formula C39H57N3O5 and a molecular weight of 647.90 g/mol. Its IUPAC name is tert-butyl 2-[[(1S,2R,4aS,6aR,6bS,8aR,12aS,14aR,14bS)-10-hydroxy-11-isocyano-1,2,6a,6b,9,9,12a-heptamethyl-14-oxo-1,2,3,4,5,6,7,8,8a,12,14a,14b-dodecahydropicen-4a-yl]methyl]-3-oxopyrazolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[(1S,2R,4aS,6aR,6bS,8aR,12aS,14aR,14bS)-10-hydroxy-11-isocyano-1,2,6a,6b,9,9,12a-heptamethyl-14-oxo-1,2,3,4,5,6,7,8,8a,12,14a,14b-dodecahydropicen-4a-yl]methyl]-3-oxopyrazolidine-1-carboxylate
PubChem CID171454374
Molecular FormulaC39H57N3O5
Molecular Weight647.90 g/mol
Exact Mass647.43
IUPAC Nametert-butyl 2-[[(1S,2R,4aS,6aR,6bS,8aR,12aS,14aR,14bS)-10-hydroxy-11-isocyano-1,2,6a,6b,9,9,12a-heptamethyl-14-oxo-1,2,3,4,5,6,7,8,8a,12,14a,14b-dodecahydropicen-4a-yl]methyl]-3-oxopyrazolidine-1-carboxylate
SMILES[C-]#[N+]C1=C(O)C(C)(C)[C@@H]2CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(CN5C(=O)CCN5C(=O)OC(C)(C)C)CC[C@]43C)[C@@]2(C)C1
InChIInChI=1S/C39H57N3O5/c1-23-12-16-39(22-42-29(44)14-19-41(42)33(46)47-34(3,4)5)18-17-38(10)31(30(39)24(23)2)26(43)20-28-36(8)21-25(40-11)32(45)35(6,7)27(36)13-15-37(28,38)9/h20,23-24,27,30-31,45H,12-19,21-22H2,1-10H3/t23-,24+,27+,30+,31-,36+,37-,38-,39-/m1/s1
InChIKeyWZBIVIAFMUTCFW-BZQFNQDQSA-N
XLogP8.51
TPSA91.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.90
LogP ≤ 58.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[[(1S,2R,4aS,6aR,6bS,8aR,12aS,14aR,14bS)-10-hydroxy-11-isocyano-1,2,6a,6b,9,9,12a-heptamethyl-14-oxo-1,2,3,4,5,6,7,8,8a,12,14a,14b-dodecahydropicen-4a-yl]methyl]-3-oxopyrazolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(1S,2R,4aS,6aR,6bS,8aR,12aS,14aR,14bS)-10-hydroxy-11-isocyano-1,2,6a,6b,9,9,12a-heptamethyl-14-oxo-1,2,3,4,5,6,7,8,8a,12,14a,14b-dodecahydropicen-4a-yl]methyl]-3-oxopyrazolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[(1S,2R,4aS,6aR,6bS,8aR,12aS,14aR,14bS)-10-hydroxy-11-isocyano-1,2,6a,6b,9,9,12a-heptamethyl-14-oxo-1,2,3,4,5,6,7,8,8a,12,14a,14b-dodecahydropicen-4a-yl]methyl]-3-oxopyrazolidine-1-carboxylate (CID 171454374) is tert-butyl 2-[[(1S,2R,4aS,6aR,6bS,8aR,12aS,14aR,14bS)-10-hydroxy-11-isocyano-1,2,6a,6b,9,9,12a-heptamethyl-14-oxo-1,2,3,4,5,6,7,8,8a,12,14a,14b-dodecahydropicen-4a-yl]methyl]-3-oxopyrazolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[(1S,2R,4aS,6aR,6bS,8aR,12aS,14aR,14bS)-10-hydroxy-11-isocyano-1,2,6a,6b,9,9,12a-heptamethyl-14-oxo-1,2,3,4,5,6,7,8,8a,12,14a,14b-dodecahydropicen-4a-yl]methyl]-3-oxopyrazolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[(1S,2R,4aS,6aR,6bS,8aR,12aS,14aR,14bS)-10-hydroxy-11-isocyano-1,2,6a,6b,9,9,12a-heptamethyl-14-oxo-1,2,3,4,5,6,7,8,8a,12,14a,14b-dodecahydropicen-4a-yl]methyl]-3-oxopyrazolidine-1-carboxylate is [C-]#[N+]C1=C(O)C(C)(C)[C@@H]2CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(CN5C(=O)CCN5C(=O)OC(C)(C)C)CC[C@]43C)[C@@]2(C)C1.
What is the InChIKey of tert-butyl 2-[[(1S,2R,4aS,6aR,6bS,8aR,12aS,14aR,14bS)-10-hydroxy-11-isocyano-1,2,6a,6b,9,9,12a-heptamethyl-14-oxo-1,2,3,4,5,6,7,8,8a,12,14a,14b-dodecahydropicen-4a-yl]methyl]-3-oxopyrazolidine-1-carboxylate?
The InChIKey is WZBIVIAFMUTCFW-BZQFNQDQSA-N. The full InChI is InChI=1S/C39H57N3O5/c1-23-12-16-39(22-42-29(44)14-19-41(42)33(46)47-34(3,4)5)18-17-38(10)31(30(39)24(23)2)26(43)20-28-36(8)21-25(40-11)32(45)35(6,7)27(36)13-15-37(28,38)9/h20,23-24,27,30-31,45H,12-19,21-22H2,1-10H3/t23-,24+,27+,30+,31-,36+,37-,38-,39-/m1/s1.
What are the key properties of tert-butyl 2-[[(1S,2R,4aS,6aR,6bS,8aR,12aS,14aR,14bS)-10-hydroxy-11-isocyano-1,2,6a,6b,9,9,12a-heptamethyl-14-oxo-1,2,3,4,5,6,7,8,8a,12,14a,14b-dodecahydropicen-4a-yl]methyl]-3-oxopyrazolidine-1-carboxylate?
tert-butyl 2-[[(1S,2R,4aS,6aR,6bS,8aR,12aS,14aR,14bS)-10-hydroxy-11-isocyano-1,2,6a,6b,9,9,12a-heptamethyl-14-oxo-1,2,3,4,5,6,7,8,8a,12,14a,14b-dodecahydropicen-4a-yl]methyl]-3-oxopyrazolidine-1-carboxylate has a molecular weight of 647.90 g/mol, XLogP of 8.51, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(1S,2R,4aS,6aR,6bS,8aR,12aS,14aR,14bS)-10-hydroxy-11-isocyano-1,2,6a,6b,9,9,12a-heptamethyl-14-oxo-1,2,3,4,5,6,7,8,8a,12,14a,14b-dodecahydropicen-4a-yl]methyl]-3-oxopyrazolidine-1-carboxylate is sourced from PubChem (CID 171454374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).