[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

About [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

[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 (PubChem CID 20687033) has the molecular formula C29H30N2O4S and a molecular weight of 502.64 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name	[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
PubChem CID	20687033
Molecular Formula	C29H30N2O4S
Molecular Weight	502.64 g/mol
Exact Mass	502.19
IUPAC Name	[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
SMILES	CSc1ccc2c3c([nH]c2c1)C1Oc2c(OC(C)=O)ccc4c2C12CCN(CC1CC1)C(C4)C2(O)C3
InChI	InChI=1S/C29H30N2O4S/c1-15(32)34-22-8-5-17-11-23-29(33)13-20-19-7-6-18(36-2)12-21(19)30-25(20)27-28(29,24(17)26(22)35-27)9-10-31(23)14-16-3-4-16/h5-8,12,16,23,27,30,33H,3-4,9-11,13-14H2,1-2H3
InChIKey	WDSMGKCAYDXBOZ-UHFFFAOYSA-N
XLogP	4.51
TPSA	74.79 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	4
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.64
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [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?

The IUPAC name of [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) is [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.

What is the SMILES notation for [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?

The canonical SMILES for [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 is CSc1ccc2c3c([nH]c2c1)C1Oc2c(OC(C)=O)ccc4c2C12CCN(CC1CC1)C(C4)C2(O)C3.

What is the InChIKey of [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?

The InChIKey is WDSMGKCAYDXBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O4S/c1-15(32)34-22-8-5-17-11-23-29(33)13-20-19-7-6-18(36-2)12-21(19)30-25(20)27-28(29,24(17)26(22)35-27)9-10-31(23)14-16-3-4-16/h5-8,12,16,23,27,30,33H,3-4,9-11,13-14H2,1-2H3.

What are the key properties of [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?

[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 has a molecular weight of 502.64 g/mol, XLogP of 4.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [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 is sourced from PubChem (CID 20687033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).