9-chloro-20-hydroxy-13,14,18,18-tetramethyl-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-7-one

C23H30ClNO3 — CID 57286102

IUPAC9-chloro-20-hydroxy-13,14,18,18-tetramethyl-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-7-one
SMILESCC1CCC2C(C)(C)CC(O)CC23Oc2c(cc(Cl)c4c2CNC4=O)CC13C
InChIInChI=1S/C23H30ClNO3/c1-12-5-6-17-21(2,3)9-14(26)10-23(17)22(12,4)8-13-7-16(24)18-15(19(13)28-23)11-25-20(18)27/h7,12,14,17,26H,5-6,8-11H2,1-4H3,(H,25,27)
InChIKeyDIOFSOWDHSGGRF-UHFFFAOYSA-N
MW403.95 g/mol
LogP4.49
Rot. Bonds

About 9-chloro-20-hydroxy-13,14,18,18-tetramethyl-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-7-one

9-chloro-20-hydroxy-13,14,18,18-tetramethyl-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-7-one (PubChem CID 57286102) has the molecular formula C23H30ClNO3 and a molecular weight of 403.95 g/mol. Its IUPAC name is 9-chloro-20-hydroxy-13,14,18,18-tetramethyl-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-7-one.

Molecular Properties

Compound Name9-chloro-20-hydroxy-13,14,18,18-tetramethyl-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-7-one
PubChem CID57286102
Molecular FormulaC23H30ClNO3
Molecular Weight403.95 g/mol
Exact Mass403.19
IUPAC Name9-chloro-20-hydroxy-13,14,18,18-tetramethyl-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-7-one
SMILESCC1CCC2C(C)(C)CC(O)CC23Oc2c(cc(Cl)c4c2CNC4=O)CC13C
InChIInChI=1S/C23H30ClNO3/c1-12-5-6-17-21(2,3)9-14(26)10-23(17)22(12,4)8-13-7-16(24)18-15(19(13)28-23)11-25-20(18)27/h7,12,14,17,26H,5-6,8-11H2,1-4H3,(H,25,27)
InChIKeyDIOFSOWDHSGGRF-UHFFFAOYSA-N
XLogP4.49
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.95
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 9-chloro-20-hydroxy-13,14,18,18-tetramethyl-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-20-hydroxy-13,14,18,18-tetramethyl-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-7-one?
The IUPAC name of 9-chloro-20-hydroxy-13,14,18,18-tetramethyl-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-7-one (CID 57286102) is 9-chloro-20-hydroxy-13,14,18,18-tetramethyl-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-7-one.
What is the SMILES notation for 9-chloro-20-hydroxy-13,14,18,18-tetramethyl-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-7-one?
The canonical SMILES for 9-chloro-20-hydroxy-13,14,18,18-tetramethyl-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-7-one is CC1CCC2C(C)(C)CC(O)CC23Oc2c(cc(Cl)c4c2CNC4=O)CC13C.
What is the InChIKey of 9-chloro-20-hydroxy-13,14,18,18-tetramethyl-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-7-one?
The InChIKey is DIOFSOWDHSGGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClNO3/c1-12-5-6-17-21(2,3)9-14(26)10-23(17)22(12,4)8-13-7-16(24)18-15(19(13)28-23)11-25-20(18)27/h7,12,14,17,26H,5-6,8-11H2,1-4H3,(H,25,27).
What are the key properties of 9-chloro-20-hydroxy-13,14,18,18-tetramethyl-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-7-one?
9-chloro-20-hydroxy-13,14,18,18-tetramethyl-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-7-one has a molecular weight of 403.95 g/mol, XLogP of 4.49, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-20-hydroxy-13,14,18,18-tetramethyl-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-7-one is sourced from PubChem (CID 57286102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).