[(1R,2R,10R,13R,14R,17S,20R,21R,22R)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-7-oxa-6-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-dien-17-yl]methanol

C31H47NO2 — CID 44592025

IUPAC[(1R,2R,10R,13R,14R,17S,20R,21R,22R)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-7-oxa-6-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-dien-17-yl]methanol
SMILESC=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6cnoc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C31H47NO2/c1-19(2)21-10-13-31(18-33)15-14-29(6)22(25(21)31)8-9-24-28(5)16-20-17-32-34-26(20)27(3,4)23(28)11-12-30(24,29)7/h17,21-25,33H,1,8-16,18H2,2-7H3/t21-,22+,23-,24+,25+,28-,29+,30+,31+/m0/s1
InChIKeyFKIRXLFRMXVBOA-ZLYZMSFYSA-N
MW465.72 g/mol
LogP7.34
Rot. Bonds2

About [(1R,2R,10R,13R,14R,17S,20R,21R,22R)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-7-oxa-6-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-dien-17-yl]methanol

[(1R,2R,10R,13R,14R,17S,20R,21R,22R)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-7-oxa-6-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-dien-17-yl]methanol (PubChem CID 44592025) has the molecular formula C31H47NO2 and a molecular weight of 465.72 g/mol. Its IUPAC name is [(1R,2R,10R,13R,14R,17S,20R,21R,22R)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-7-oxa-6-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-dien-17-yl]methanol.

Molecular Properties

Compound Name[(1R,2R,10R,13R,14R,17S,20R,21R,22R)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-7-oxa-6-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-dien-17-yl]methanol
PubChem CID44592025
Molecular FormulaC31H47NO2
Molecular Weight465.72 g/mol
Exact Mass465.36
IUPAC Name[(1R,2R,10R,13R,14R,17S,20R,21R,22R)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-7-oxa-6-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-dien-17-yl]methanol
SMILESC=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6cnoc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C31H47NO2/c1-19(2)21-10-13-31(18-33)15-14-29(6)22(25(21)31)8-9-24-28(5)16-20-17-32-34-26(20)27(3,4)23(28)11-12-30(24,29)7/h17,21-25,33H,1,8-16,18H2,2-7H3/t21-,22+,23-,24+,25+,28-,29+,30+,31+/m0/s1
InChIKeyFKIRXLFRMXVBOA-ZLYZMSFYSA-N
XLogP7.34
TPSA46.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.72
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1R,2R,10R,13R,14R,17S,20R,21R,22R)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-7-oxa-6-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-dien-17-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,10R,13R,14R,17S,20R,21R,22R)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-7-oxa-6-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-dien-17-yl]methanol?
The IUPAC name of [(1R,2R,10R,13R,14R,17S,20R,21R,22R)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-7-oxa-6-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-dien-17-yl]methanol (CID 44592025) is [(1R,2R,10R,13R,14R,17S,20R,21R,22R)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-7-oxa-6-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-dien-17-yl]methanol.
What is the SMILES notation for [(1R,2R,10R,13R,14R,17S,20R,21R,22R)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-7-oxa-6-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-dien-17-yl]methanol?
The canonical SMILES for [(1R,2R,10R,13R,14R,17S,20R,21R,22R)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-7-oxa-6-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-dien-17-yl]methanol is C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6cnoc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.
What is the InChIKey of [(1R,2R,10R,13R,14R,17S,20R,21R,22R)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-7-oxa-6-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-dien-17-yl]methanol?
The InChIKey is FKIRXLFRMXVBOA-ZLYZMSFYSA-N. The full InChI is InChI=1S/C31H47NO2/c1-19(2)21-10-13-31(18-33)15-14-29(6)22(25(21)31)8-9-24-28(5)16-20-17-32-34-26(20)27(3,4)23(28)11-12-30(24,29)7/h17,21-25,33H,1,8-16,18H2,2-7H3/t21-,22+,23-,24+,25+,28-,29+,30+,31+/m0/s1.
What are the key properties of [(1R,2R,10R,13R,14R,17S,20R,21R,22R)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-7-oxa-6-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-dien-17-yl]methanol?
[(1R,2R,10R,13R,14R,17S,20R,21R,22R)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-7-oxa-6-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-dien-17-yl]methanol has a molecular weight of 465.72 g/mol, XLogP of 7.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,10R,13R,14R,17S,20R,21R,22R)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-7-oxa-6-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-dien-17-yl]methanol is sourced from PubChem (CID 44592025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).