methyl 3,4,5-triacetyloxy-6-[[13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylate

C38H46N2O12S — CID 123321167

IUPACmethyl 3,4,5-triacetyloxy-6-[[13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylate
SMILESCOC(=O)C1OC(Oc2ccc3c(c2)CCC2C3CCC3(C)C(=O)CC(CCC(=O)Nc4ncc(C)s4)C23)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C38H46N2O12S/c1-18-17-39-37(53-18)40-29(45)12-8-23-16-28(44)38(5)14-13-26-25-11-9-24(15-22(25)7-10-27(26)30(23)38)51-36-34(50-21(4)43)32(49-20(3)42)31(48-19(2)41)33(52-36)35(46)47-6/h9,11,15,17,23,26-27,30-34,36H,7-8,10,12-14,16H2,1-6H3,(H,39,40,45)
InChIKeyHTJBGVPOVZLKAS-UHFFFAOYSA-N
MW754.86 g/mol
LogP4.59
Rot. Bonds10

About methyl 3,4,5-triacetyloxy-6-[[13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylate

methyl 3,4,5-triacetyloxy-6-[[13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylate (PubChem CID 123321167) has the molecular formula C38H46N2O12S and a molecular weight of 754.86 g/mol. Its IUPAC name is methyl 3,4,5-triacetyloxy-6-[[13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3,4,5-triacetyloxy-6-[[13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylate
PubChem CID123321167
Molecular FormulaC38H46N2O12S
Molecular Weight754.86 g/mol
Exact Mass754.28
IUPAC Namemethyl 3,4,5-triacetyloxy-6-[[13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylate
SMILESCOC(=O)C1OC(Oc2ccc3c(c2)CCC2C3CCC3(C)C(=O)CC(CCC(=O)Nc4ncc(C)s4)C23)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C38H46N2O12S/c1-18-17-39-37(53-18)40-29(45)12-8-23-16-28(44)38(5)14-13-26-25-11-9-24(15-22(25)7-10-27(26)30(23)38)51-36-34(50-21(4)43)32(49-20(3)42)31(48-19(2)41)33(52-36)35(46)47-6/h9,11,15,17,23,26-27,30-34,36H,7-8,10,12-14,16H2,1-6H3,(H,39,40,45)
InChIKeyHTJBGVPOVZLKAS-UHFFFAOYSA-N
XLogP4.59
TPSA182.72 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.86
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 3,4,5-triacetyloxy-6-[[13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3,4,5-triacetyloxy-6-[[13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylate?
The IUPAC name of methyl 3,4,5-triacetyloxy-6-[[13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylate (CID 123321167) is methyl 3,4,5-triacetyloxy-6-[[13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylate.
What is the SMILES notation for methyl 3,4,5-triacetyloxy-6-[[13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylate?
The canonical SMILES for methyl 3,4,5-triacetyloxy-6-[[13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylate is COC(=O)C1OC(Oc2ccc3c(c2)CCC2C3CCC3(C)C(=O)CC(CCC(=O)Nc4ncc(C)s4)C23)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of methyl 3,4,5-triacetyloxy-6-[[13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylate?
The InChIKey is HTJBGVPOVZLKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N2O12S/c1-18-17-39-37(53-18)40-29(45)12-8-23-16-28(44)38(5)14-13-26-25-11-9-24(15-22(25)7-10-27(26)30(23)38)51-36-34(50-21(4)43)32(49-20(3)42)31(48-19(2)41)33(52-36)35(46)47-6/h9,11,15,17,23,26-27,30-34,36H,7-8,10,12-14,16H2,1-6H3,(H,39,40,45).
What are the key properties of methyl 3,4,5-triacetyloxy-6-[[13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylate?
methyl 3,4,5-triacetyloxy-6-[[13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylate has a molecular weight of 754.86 g/mol, XLogP of 4.59, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4,5-triacetyloxy-6-[[13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylate is sourced from PubChem (CID 123321167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).