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

C30H39NO3 — CID 86753797

IUPAC(1S,13R,14S,17S,19S)-13,14,18,18-tetramethyl-10-phenylmethoxy-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-19-ol
SMILESC[C@H]1CC[C@H]2C(C)(C)[C@@H](O)CC[C@]23Oc2c4c(cc(OCc5ccccc5)c2C[C@]13C)CNC4
InChIInChI=1S/C30H39NO3/c1-19-10-11-25-28(2,3)26(32)12-13-30(25)29(19,4)15-22-24(33-18-20-8-6-5-7-9-20)14-21-16-31-17-23(21)27(22)34-30/h5-9,14,19,25-26,31-32H,10-13,15-18H2,1-4H3/t19-,25-,26-,29+,30-/m0/s1
InChIKeyPVWCEOWIGSMMMA-ILYIHXILSA-N
MW461.65 g/mol
LogP5.78
Rot. Bonds3

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

(1S,13R,14S,17S,19S)-13,14,18,18-tetramethyl-10-phenylmethoxy-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-19-ol (PubChem CID 86753797) has the molecular formula C30H39NO3 and a molecular weight of 461.65 g/mol. Its IUPAC name is (1S,13R,14S,17S,19S)-13,14,18,18-tetramethyl-10-phenylmethoxy-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-19-ol.

Molecular Properties

Compound Name(1S,13R,14S,17S,19S)-13,14,18,18-tetramethyl-10-phenylmethoxy-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-19-ol
PubChem CID86753797
Molecular FormulaC30H39NO3
Molecular Weight461.65 g/mol
Exact Mass461.29
IUPAC Name(1S,13R,14S,17S,19S)-13,14,18,18-tetramethyl-10-phenylmethoxy-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-19-ol
SMILESC[C@H]1CC[C@H]2C(C)(C)[C@@H](O)CC[C@]23Oc2c4c(cc(OCc5ccccc5)c2C[C@]13C)CNC4
InChIInChI=1S/C30H39NO3/c1-19-10-11-25-28(2,3)26(32)12-13-30(25)29(19,4)15-22-24(33-18-20-8-6-5-7-9-20)14-21-16-31-17-23(21)27(22)34-30/h5-9,14,19,25-26,31-32H,10-13,15-18H2,1-4H3/t19-,25-,26-,29+,30-/m0/s1
InChIKeyPVWCEOWIGSMMMA-ILYIHXILSA-N
XLogP5.78
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.65
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (1S,13R,14S,17S,19S)-13,14,18,18-tetramethyl-10-phenylmethoxy-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-19-ol?
The IUPAC name of (1S,13R,14S,17S,19S)-13,14,18,18-tetramethyl-10-phenylmethoxy-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-19-ol (CID 86753797) is (1S,13R,14S,17S,19S)-13,14,18,18-tetramethyl-10-phenylmethoxy-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-19-ol.
What is the SMILES notation for (1S,13R,14S,17S,19S)-13,14,18,18-tetramethyl-10-phenylmethoxy-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-19-ol?
The canonical SMILES for (1S,13R,14S,17S,19S)-13,14,18,18-tetramethyl-10-phenylmethoxy-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-19-ol is C[C@H]1CC[C@H]2C(C)(C)[C@@H](O)CC[C@]23Oc2c4c(cc(OCc5ccccc5)c2C[C@]13C)CNC4.
What is the InChIKey of (1S,13R,14S,17S,19S)-13,14,18,18-tetramethyl-10-phenylmethoxy-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-19-ol?
The InChIKey is PVWCEOWIGSMMMA-ILYIHXILSA-N. The full InChI is InChI=1S/C30H39NO3/c1-19-10-11-25-28(2,3)26(32)12-13-30(25)29(19,4)15-22-24(33-18-20-8-6-5-7-9-20)14-21-16-31-17-23(21)27(22)34-30/h5-9,14,19,25-26,31-32H,10-13,15-18H2,1-4H3/t19-,25-,26-,29+,30-/m0/s1.
What are the key properties of (1S,13R,14S,17S,19S)-13,14,18,18-tetramethyl-10-phenylmethoxy-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-19-ol?
(1S,13R,14S,17S,19S)-13,14,18,18-tetramethyl-10-phenylmethoxy-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-19-ol has a molecular weight of 461.65 g/mol, XLogP of 5.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,13R,14S,17S,19S)-13,14,18,18-tetramethyl-10-phenylmethoxy-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-19-ol is sourced from PubChem (CID 86753797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).