(1S,13R,14S,17S)-13,14,18,18-tetramethyl-10-phenylmethoxy-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-5,7,19-trione

C30H33NO5 — CID 154194980

IUPAC(1S,13R,14S,17S)-13,14,18,18-tetramethyl-10-phenylmethoxy-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-5,7,19-trione
SMILESC[C@H]1CC[C@H]2C(C)(C)C(=O)CC[C@]23Oc2c(c(OCc4ccccc4)cc4c2C(=O)NC4=O)C[C@]13C
InChIInChI=1S/C30H33NO5/c1-17-10-11-22-28(2,3)23(32)12-13-30(22)29(17,4)15-20-21(35-16-18-8-6-5-7-9-18)14-19-24(25(20)36-30)27(34)31-26(19)33/h5-9,14,17,22H,10-13,15-16H2,1-4H3,(H,31,33,34)/t17-,22-,29+,30-/m0/s1
InChIKeyDVGIIVVVEUCMSP-ATWFFDQJSA-N
MW487.60 g/mol
LogP5.26
Rot. Bonds3

About (1S,13R,14S,17S)-13,14,18,18-tetramethyl-10-phenylmethoxy-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-5,7,19-trione

(1S,13R,14S,17S)-13,14,18,18-tetramethyl-10-phenylmethoxy-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-5,7,19-trione (PubChem CID 154194980) has the molecular formula C30H33NO5 and a molecular weight of 487.60 g/mol. Its IUPAC name is (1S,13R,14S,17S)-13,14,18,18-tetramethyl-10-phenylmethoxy-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-5,7,19-trione.

Molecular Properties

Compound Name(1S,13R,14S,17S)-13,14,18,18-tetramethyl-10-phenylmethoxy-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-5,7,19-trione
PubChem CID154194980
Molecular FormulaC30H33NO5
Molecular Weight487.60 g/mol
Exact Mass487.24
IUPAC Name(1S,13R,14S,17S)-13,14,18,18-tetramethyl-10-phenylmethoxy-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-5,7,19-trione
SMILESC[C@H]1CC[C@H]2C(C)(C)C(=O)CC[C@]23Oc2c(c(OCc4ccccc4)cc4c2C(=O)NC4=O)C[C@]13C
InChIInChI=1S/C30H33NO5/c1-17-10-11-22-28(2,3)23(32)12-13-30(22)29(17,4)15-20-21(35-16-18-8-6-5-7-9-18)14-19-24(25(20)36-30)27(34)31-26(19)33/h5-9,14,17,22H,10-13,15-16H2,1-4H3,(H,31,33,34)/t17-,22-,29+,30-/m0/s1
InChIKeyDVGIIVVVEUCMSP-ATWFFDQJSA-N
XLogP5.26
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.60
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,13R,14S,17S)-13,14,18,18-tetramethyl-10-phenylmethoxy-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-5,7,19-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,13R,14S,17S)-13,14,18,18-tetramethyl-10-phenylmethoxy-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-5,7,19-trione?
The IUPAC name of (1S,13R,14S,17S)-13,14,18,18-tetramethyl-10-phenylmethoxy-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-5,7,19-trione (CID 154194980) is (1S,13R,14S,17S)-13,14,18,18-tetramethyl-10-phenylmethoxy-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-5,7,19-trione.
What is the SMILES notation for (1S,13R,14S,17S)-13,14,18,18-tetramethyl-10-phenylmethoxy-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-5,7,19-trione?
The canonical SMILES for (1S,13R,14S,17S)-13,14,18,18-tetramethyl-10-phenylmethoxy-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-5,7,19-trione is C[C@H]1CC[C@H]2C(C)(C)C(=O)CC[C@]23Oc2c(c(OCc4ccccc4)cc4c2C(=O)NC4=O)C[C@]13C.
What is the InChIKey of (1S,13R,14S,17S)-13,14,18,18-tetramethyl-10-phenylmethoxy-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-5,7,19-trione?
The InChIKey is DVGIIVVVEUCMSP-ATWFFDQJSA-N. The full InChI is InChI=1S/C30H33NO5/c1-17-10-11-22-28(2,3)23(32)12-13-30(22)29(17,4)15-20-21(35-16-18-8-6-5-7-9-18)14-19-24(25(20)36-30)27(34)31-26(19)33/h5-9,14,17,22H,10-13,15-16H2,1-4H3,(H,31,33,34)/t17-,22-,29+,30-/m0/s1.
What are the key properties of (1S,13R,14S,17S)-13,14,18,18-tetramethyl-10-phenylmethoxy-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-5,7,19-trione?
(1S,13R,14S,17S)-13,14,18,18-tetramethyl-10-phenylmethoxy-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-5,7,19-trione has a molecular weight of 487.60 g/mol, XLogP of 5.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,13R,14S,17S)-13,14,18,18-tetramethyl-10-phenylmethoxy-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-5,7,19-trione is sourced from PubChem (CID 154194980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).