2-[6-[2-[2-[3-[[5-carboxy-5-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]pentyl]amino]-3-oxopropoxy]ethoxy]ethyl-[2-[[3-(2,5-dihydroxy-4-methyl-3,6-dimethylidenecyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]-methylamino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid — IUPAC name, SMILES, InChIKey & properties

Name: 2-[6-[2-[2-[3-[[5-carboxy-5-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]pentyl]amino]-3-oxopropoxy]ethoxy]ethyl-[2-[[3-(2,5-dihydroxy-4-methyl-3,6-dimethylidenecyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]-methylamino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 2-[6-[2-[2-[3-[[5-carboxy-5-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]pentyl]amino]-3-oxopropoxy]ethoxy]ethyl-[2-[[3-(2,5-dihydroxy-4-methyl-3,6-dimethylidenecyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]-methylamino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid

2-[6-[2-[2-[3-[[5-carboxy-5-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]pentyl]amino]-3-oxopropoxy]ethoxy]ethyl-[2-[[3-(2,5-dihydroxy-4-methyl-3,6-dimethylidenecyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]-methylamino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid (PubChem CID 123243630) has the molecular formula C66H94N6O13S2 and a molecular weight of 1243.64 g/mol. Its IUPAC name is 2-[6-[2-[2-[3-[[5-carboxy-5-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]pentyl]amino]-3-oxopropoxy]ethoxy]ethyl-[2-[[3-(2,5-dihydroxy-4-methyl-3,6-dimethylidenecyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]-methylamino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name	2-[6-[2-[2-[3-[[5-carboxy-5-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]pentyl]amino]-3-oxopropoxy]ethoxy]ethyl-[2-[[3-(2,5-dihydroxy-4-methyl-3,6-dimethylidenecyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]-methylamino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
PubChem CID	123243630
Molecular Formula	C66H94N6O13S2
Molecular Weight	1243.64 g/mol
Exact Mass	1242.63
IUPAC Name	2-[6-[2-[2-[3-[[5-carboxy-5-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]pentyl]amino]-3-oxopropoxy]ethoxy]ethyl-[2-[[3-(2,5-dihydroxy-4-methyl-3,6-dimethylidenecyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]-methylamino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILES	C=c1c(C)c(O)c(=C)c(C(C)(C)CC(=O)N(C)CCN(CCOCCOCCC(=O)NCCCCC(NC(=O)CCC(C)C2CCC3C4CCC5CCCCC5(C)C4CCC23C)C(=O)O)C(=O)Oc2ccc3nc(C4=NC(C(=O)O)CS4)sc3c2)c1O
InChI	InChI=1S/C66H94N6O13S2/c1-39(46-20-21-47-45-19-17-43-14-10-12-26-65(43,7)48(45)24-27-66(46,47)8)16-23-54(74)68-50(61(78)79)15-11-13-28-67-53(73)25-32-83-34-35-84-33-31-72(30-29-71(9)55(75)37-64(5,6)56-42(4)57(76)40(2)41(3)58(56)77)63(82)85-44-18-22-49-52(36-44)87-60(69-49)59-70-51(38-86-59)62(80)81/h18,22,36,39,43,45-48,50-51,76-77H,3-4,10-17,19-21,23-35,37-38H2,1-2,5-9H3,(H,67,73)(H,68,74)(H,78,79)(H,80,81)
InChIKey	WYAPPZOKBQWTGZ-UHFFFAOYSA-N
XLogP	9.15
TPSA	266.82 Å²
H-Bond Donors	6
H-Bond Acceptors	15
Rotatable Bonds	29
Heavy Atoms	87
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1243.64
LogP ≤ 5	9.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Analyze 2-[6-[2-[2-[3-[[5-carboxy-5-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]pentyl]amino]-3-oxopropoxy]ethoxy]ethyl-[2-[[3-(2,5-dihydroxy-4-methyl-3,6-dimethylidenecyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]-methylamino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-[2-[3-[[5-carboxy-5-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]pentyl]amino]-3-oxopropoxy]ethoxy]ethyl-[2-[[3-(2,5-dihydroxy-4-methyl-3,6-dimethylidenecyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]-methylamino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[6-[2-[2-[3-[[5-carboxy-5-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]pentyl]amino]-3-oxopropoxy]ethoxy]ethyl-[2-[[3-(2,5-dihydroxy-4-methyl-3,6-dimethylidenecyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]-methylamino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid (CID 123243630) is 2-[6-[2-[2-[3-[[5-carboxy-5-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]pentyl]amino]-3-oxopropoxy]ethoxy]ethyl-[2-[[3-(2,5-dihydroxy-4-methyl-3,6-dimethylidenecyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]-methylamino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[6-[2-[2-[3-[[5-carboxy-5-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]pentyl]amino]-3-oxopropoxy]ethoxy]ethyl-[2-[[3-(2,5-dihydroxy-4-methyl-3,6-dimethylidenecyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]-methylamino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[6-[2-[2-[3-[[5-carboxy-5-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]pentyl]amino]-3-oxopropoxy]ethoxy]ethyl-[2-[[3-(2,5-dihydroxy-4-methyl-3,6-dimethylidenecyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]-methylamino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid is C=c1c(C)c(O)c(=C)c(C(C)(C)CC(=O)N(C)CCN(CCOCCOCCC(=O)NCCCCC(NC(=O)CCC(C)C2CCC3C4CCC5CCCCC5(C)C4CCC23C)C(=O)O)C(=O)Oc2ccc3nc(C4=NC(C(=O)O)CS4)sc3c2)c1O.

What is the InChIKey of 2-[6-[2-[2-[3-[[5-carboxy-5-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]pentyl]amino]-3-oxopropoxy]ethoxy]ethyl-[2-[[3-(2,5-dihydroxy-4-methyl-3,6-dimethylidenecyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]-methylamino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?

The InChIKey is WYAPPZOKBQWTGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H94N6O13S2/c1-39(46-20-21-47-45-19-17-43-14-10-12-26-65(43,7)48(45)24-27-66(46,47)8)16-23-54(74)68-50(61(78)79)15-11-13-28-67-53(73)25-32-83-34-35-84-33-31-72(30-29-71(9)55(75)37-64(5,6)56-42(4)57(76)40(2)41(3)58(56)77)63(82)85-44-18-22-49-52(36-44)87-60(69-49)59-70-51(38-86-59)62(80)81/h18,22,36,39,43,45-48,50-51,76-77H,3-4,10-17,19-21,23-35,37-38H2,1-2,5-9H3,(H,67,73)(H,68,74)(H,78,79)(H,80,81).

What are the key properties of 2-[6-[2-[2-[3-[[5-carboxy-5-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]pentyl]amino]-3-oxopropoxy]ethoxy]ethyl-[2-[[3-(2,5-dihydroxy-4-methyl-3,6-dimethylidenecyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]-methylamino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?

Where does this data come from?

All data for 2-[6-[2-[2-[3-[[5-carboxy-5-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]pentyl]amino]-3-oxopropoxy]ethoxy]ethyl-[2-[[3-(2,5-dihydroxy-4-methyl-3,6-dimethylidenecyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]-methylamino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 123243630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).