[(4S,5S,6R,13S,14R,16R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] (2S)-1-phenylpyrrolidine-2-carboxylate

C34H43NO6 — CID 130235225

IUPAC[(4S,5S,6R,13S,14R,16R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] (2S)-1-phenylpyrrolidine-2-carboxylate
SMILESCC1=CC23C(=O)[C@@H](C=C4COC(C)(C)O[C@H]4[C@]2(O)[C@H]1OC(=O)[C@@H]1CCCN1c1ccccc1)[C@H]1[C@@H](CC3C)C1(C)C
InChIInChI=1S/C34H43NO6/c1-19-17-33-20(2)15-24-26(31(24,3)4)23(27(33)36)16-21-18-39-32(5,6)41-29(21)34(33,38)28(19)40-30(37)25-13-10-14-35(25)22-11-8-7-9-12-22/h7-9,11-12,16-17,20,23-26,28-29,38H,10,13-15,18H2,1-6H3/t20?,23-,24+,25-,26-,28-,29+,33?,34+/m0/s1
InChIKeyKNKUNLMVTXKGSK-GHUBJTSESA-N
MW561.72 g/mol
LogP4.83
Rot. Bonds3

About [(4S,5S,6R,13S,14R,16R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] (2S)-1-phenylpyrrolidine-2-carboxylate

[(4S,5S,6R,13S,14R,16R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] (2S)-1-phenylpyrrolidine-2-carboxylate (PubChem CID 130235225) has the molecular formula C34H43NO6 and a molecular weight of 561.72 g/mol. Its IUPAC name is [(4S,5S,6R,13S,14R,16R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] (2S)-1-phenylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[(4S,5S,6R,13S,14R,16R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] (2S)-1-phenylpyrrolidine-2-carboxylate
PubChem CID130235225
Molecular FormulaC34H43NO6
Molecular Weight561.72 g/mol
Exact Mass561.31
IUPAC Name[(4S,5S,6R,13S,14R,16R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] (2S)-1-phenylpyrrolidine-2-carboxylate
SMILESCC1=CC23C(=O)[C@@H](C=C4COC(C)(C)O[C@H]4[C@]2(O)[C@H]1OC(=O)[C@@H]1CCCN1c1ccccc1)[C@H]1[C@@H](CC3C)C1(C)C
InChIInChI=1S/C34H43NO6/c1-19-17-33-20(2)15-24-26(31(24,3)4)23(27(33)36)16-21-18-39-32(5,6)41-29(21)34(33,38)28(19)40-30(37)25-13-10-14-35(25)22-11-8-7-9-12-22/h7-9,11-12,16-17,20,23-26,28-29,38H,10,13-15,18H2,1-6H3/t20?,23-,24+,25-,26-,28-,29+,33?,34+/m0/s1
InChIKeyKNKUNLMVTXKGSK-GHUBJTSESA-N
XLogP4.83
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.72
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(4S,5S,6R,13S,14R,16R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] (2S)-1-phenylpyrrolidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4S,5S,6R,13S,14R,16R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] (2S)-1-phenylpyrrolidine-2-carboxylate?
The IUPAC name of [(4S,5S,6R,13S,14R,16R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] (2S)-1-phenylpyrrolidine-2-carboxylate (CID 130235225) is [(4S,5S,6R,13S,14R,16R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] (2S)-1-phenylpyrrolidine-2-carboxylate.
What is the SMILES notation for [(4S,5S,6R,13S,14R,16R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] (2S)-1-phenylpyrrolidine-2-carboxylate?
The canonical SMILES for [(4S,5S,6R,13S,14R,16R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] (2S)-1-phenylpyrrolidine-2-carboxylate is CC1=CC23C(=O)[C@@H](C=C4COC(C)(C)O[C@H]4[C@]2(O)[C@H]1OC(=O)[C@@H]1CCCN1c1ccccc1)[C@H]1[C@@H](CC3C)C1(C)C.
What is the InChIKey of [(4S,5S,6R,13S,14R,16R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] (2S)-1-phenylpyrrolidine-2-carboxylate?
The InChIKey is KNKUNLMVTXKGSK-GHUBJTSESA-N. The full InChI is InChI=1S/C34H43NO6/c1-19-17-33-20(2)15-24-26(31(24,3)4)23(27(33)36)16-21-18-39-32(5,6)41-29(21)34(33,38)28(19)40-30(37)25-13-10-14-35(25)22-11-8-7-9-12-22/h7-9,11-12,16-17,20,23-26,28-29,38H,10,13-15,18H2,1-6H3/t20?,23-,24+,25-,26-,28-,29+,33?,34+/m0/s1.
What are the key properties of [(4S,5S,6R,13S,14R,16R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] (2S)-1-phenylpyrrolidine-2-carboxylate?
[(4S,5S,6R,13S,14R,16R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] (2S)-1-phenylpyrrolidine-2-carboxylate has a molecular weight of 561.72 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S,6R,13S,14R,16R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] (2S)-1-phenylpyrrolidine-2-carboxylate is sourced from PubChem (CID 130235225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).