[2-acetyloxy-22-(cyclopropylmethyl)-8-methylsulfanyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-16-yl] acetate

C31H32N2O5S — CID 20687034

IUPAC[2-acetyloxy-22-(cyclopropylmethyl)-8-methylsulfanyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-16-yl] acetate
SMILESCSc1ccc2c3c([nH]c2c1)C1Oc2c(OC(C)=O)ccc4c2C12CCN(CC1CC1)C(C4)C2(OC(C)=O)C3
InChIInChI=1S/C31H32N2O5S/c1-16(34)36-24-9-6-19-12-25-31(38-17(2)35)14-22-21-8-7-20(39-3)13-23(21)32-27(22)29-30(31,26(19)28(24)37-29)10-11-33(25)15-18-4-5-18/h6-9,13,18,25,29,32H,4-5,10-12,14-15H2,1-3H3
InChIKeyPNJSJINFAXMVQX-UHFFFAOYSA-N
MW544.67 g/mol
LogP5.09
Rot. Bonds5

About [2-acetyloxy-22-(cyclopropylmethyl)-8-methylsulfanyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-16-yl] acetate

[2-acetyloxy-22-(cyclopropylmethyl)-8-methylsulfanyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-16-yl] acetate (PubChem CID 20687034) has the molecular formula C31H32N2O5S and a molecular weight of 544.67 g/mol. Its IUPAC name is [2-acetyloxy-22-(cyclopropylmethyl)-8-methylsulfanyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-16-yl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-22-(cyclopropylmethyl)-8-methylsulfanyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-16-yl] acetate
PubChem CID20687034
Molecular FormulaC31H32N2O5S
Molecular Weight544.67 g/mol
Exact Mass544.20
IUPAC Name[2-acetyloxy-22-(cyclopropylmethyl)-8-methylsulfanyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-16-yl] acetate
SMILESCSc1ccc2c3c([nH]c2c1)C1Oc2c(OC(C)=O)ccc4c2C12CCN(CC1CC1)C(C4)C2(OC(C)=O)C3
InChIInChI=1S/C31H32N2O5S/c1-16(34)36-24-9-6-19-12-25-31(38-17(2)35)14-22-21-8-7-20(39-3)13-23(21)32-27(22)29-30(31,26(19)28(24)37-29)10-11-33(25)15-18-4-5-18/h6-9,13,18,25,29,32H,4-5,10-12,14-15H2,1-3H3
InChIKeyPNJSJINFAXMVQX-UHFFFAOYSA-N
XLogP5.09
TPSA80.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.67
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-acetyloxy-22-(cyclopropylmethyl)-8-methylsulfanyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-16-yl] acetate with MolForge

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Related Compounds

[22-(cyclopropylmethyl)-2-hydroxy-8-methylsulfanyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-16-yl] acetate
CID 20687033
[(4aS,7aR,12bS)-4a-acetyloxy-3-(cyclopropylmethyl)-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 10387691
[(4aS,7aR,12bS)-3-(cyclopropylmethyl)-7-oxo-9-sulfooxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate
CID 10412061
tert-butyl (NZ)-N-[[(1S,2S,13R,21R)-8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-22-(cyclopropylmethyl)-2-hydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-16-yl]oxy-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 135519015
[(4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate
CID 10362538
[(4S,4aS,7aS,12bS)-4a-acetyloxy-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 126968595
(1S,25R)-26-(cyclopropylmethyl)-20-methoxy-18-oxa-15,26-diazaoctacyclo[17.9.1.01,17.02,25.04,16.05,14.08,13.023,29]nonacosa-4(16),5(14),6,8,10,12,19,21,23(29)-nonaen-2-ol
CID 54268759
[19-acetyl-5-(cyclopropylmethyl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-11-yl] acetate
CID 90799428
[(4S,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-(2,5-dioxopyrrolidin-1-yl)-4a-hydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 58603802
22-(cyclopropylmethyl)-16-(2-phenylethoxy)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-ol
CID 56664760
(1R,2S,13R)-22-(cyclopropylmethyl)-N-(3-fluoropropyl)-16-methoxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-amine
CID 10096967
(21S)-22-(cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol
CID 3034754

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-22-(cyclopropylmethyl)-8-methylsulfanyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-16-yl] acetate?
The IUPAC name of [2-acetyloxy-22-(cyclopropylmethyl)-8-methylsulfanyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-16-yl] acetate (CID 20687034) is [2-acetyloxy-22-(cyclopropylmethyl)-8-methylsulfanyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-16-yl] acetate.
What is the SMILES notation for [2-acetyloxy-22-(cyclopropylmethyl)-8-methylsulfanyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-16-yl] acetate?
The canonical SMILES for [2-acetyloxy-22-(cyclopropylmethyl)-8-methylsulfanyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-16-yl] acetate is CSc1ccc2c3c([nH]c2c1)C1Oc2c(OC(C)=O)ccc4c2C12CCN(CC1CC1)C(C4)C2(OC(C)=O)C3.
What is the InChIKey of [2-acetyloxy-22-(cyclopropylmethyl)-8-methylsulfanyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-16-yl] acetate?
The InChIKey is PNJSJINFAXMVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O5S/c1-16(34)36-24-9-6-19-12-25-31(38-17(2)35)14-22-21-8-7-20(39-3)13-23(21)32-27(22)29-30(31,26(19)28(24)37-29)10-11-33(25)15-18-4-5-18/h6-9,13,18,25,29,32H,4-5,10-12,14-15H2,1-3H3.
What are the key properties of [2-acetyloxy-22-(cyclopropylmethyl)-8-methylsulfanyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-16-yl] acetate?
[2-acetyloxy-22-(cyclopropylmethyl)-8-methylsulfanyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-16-yl] acetate has a molecular weight of 544.67 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-22-(cyclopropylmethyl)-8-methylsulfanyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-16-yl] acetate is sourced from PubChem (CID 20687034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).