2-[6-[2-[2-[2-[3-[3-[[(4S)-4-[(3S,5R,7S,8S,9R,10R,13S,14R,17S)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butyl]amino]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-[2-[3-[3-[[(4S)-4-[(3S,5R,7S,8S,9R,10R,13S,14R,17S)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butyl]amino]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-[2-[3-[3-[[(4S)-4-[(3S,5R,7S,8S,9R,10R,13S,14R,17S)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butyl]amino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid

2-[6-[2-[2-[2-[3-[3-[[(4S)-4-[(3S,5R,7S,8S,9R,10R,13S,14R,17S)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butyl]amino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid (PubChem CID 118280356) has the molecular formula C65H96N6O13S2 and a molecular weight of 1233.65 g/mol. Its IUPAC name is 2-[6-[2-[2-[2-[3-[3-[[(4S)-4-[(3S,5R,7S,8S,9R,10R,13S,14R,17S)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butyl]amino]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-[2-[3-[3-[[(4S)-4-[(3S,5R,7S,8S,9R,10R,13S,14R,17S)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butyl]amino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
PubChem CID	118280356
Molecular Formula	C65H96N6O13S2
Molecular Weight	1233.65 g/mol
Exact Mass	1232.65
IUPAC Name	2-[6-[2-[2-[2-[3-[3-[[(4S)-4-[(3S,5R,7S,8S,9R,10R,13S,14R,17S)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butyl]amino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILES	CC1=C(C)C(=O)C(C(C)(C)CCN(C)CCN(CCOCCOCCOCCC(=O)NCCCNC(=O)CC[C@H](C)[C@@H]2CC[C@@H]3[C@@H]4[C@@H](CC[C@]32C)[C@]2(C)CC[C@H](O)C[C@@H]2C[C@@H]4O)C(=O)Oc2ccc3nc(C4=NC(C(=O)O)CS4)sc3c2)=C(C)C1=O
InChI	InChI=1S/C65H96N6O13S2/c1-39(46-13-14-47-55-48(18-21-65(46,47)8)64(7)20-17-44(72)35-43(64)36-51(55)73)11-16-53(74)66-23-10-24-67-54(75)19-29-81-31-33-83-34-32-82-30-28-71(27-26-70(9)25-22-63(5,6)56-42(4)57(76)40(2)41(3)58(56)77)62(80)84-45-12-15-49-52(37-45)86-60(68-49)59-69-50(38-85-59)61(78)79/h12,15,37,39,43-44,46-48,50-51,55,72-73H,10-11,13-14,16-36,38H2,1-9H3,(H,66,74)(H,67,75)(H,78,79)/t39-,43+,44-,46-,47+,48+,50?,51-,55+,64+,65-/m0/s1
InChIKey	GCDBHQFOIWRYTG-OLEOOBNNSA-N
XLogP	8.67
TPSA	255.82 Å²
H-Bond Donors	5
H-Bond Acceptors	17
Rotatable Bonds	30
Heavy Atoms	86
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1233.65
LogP ≤ 5	8.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze 2-[6-[2-[2-[2-[3-[3-[[(4S)-4-[(3S,5R,7S,8S,9R,10R,13S,14R,17S)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butyl]amino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-[2-[2-[3-[3-[[(4S)-4-[(3S,5R,7S,8S,9R,10R,13S,14R,17S)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butyl]amino]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-[2-[3-[3-[[(4S)-4-[(3S,5R,7S,8S,9R,10R,13S,14R,17S)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butyl]amino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid (CID 118280356) is 2-[6-[2-[2-[2-[3-[3-[[(4S)-4-[(3S,5R,7S,8S,9R,10R,13S,14R,17S)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butyl]amino]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-[2-[3-[3-[[(4S)-4-[(3S,5R,7S,8S,9R,10R,13S,14R,17S)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butyl]amino]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-[2-[3-[3-[[(4S)-4-[(3S,5R,7S,8S,9R,10R,13S,14R,17S)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butyl]amino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid is CC1=C(C)C(=O)C(C(C)(C)CCN(C)CCN(CCOCCOCCOCCC(=O)NCCCNC(=O)CC[C@H](C)[C@@H]2CC[C@@H]3[C@@H]4[C@@H](CC[C@]32C)[C@]2(C)CC[C@H](O)C[C@@H]2C[C@@H]4O)C(=O)Oc2ccc3nc(C4=NC(C(=O)O)CS4)sc3c2)=C(C)C1=O.

What is the InChIKey of 2-[6-[2-[2-[2-[3-[3-[[(4S)-4-[(3S,5R,7S,8S,9R,10R,13S,14R,17S)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butyl]amino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?

The InChIKey is GCDBHQFOIWRYTG-OLEOOBNNSA-N. The full InChI is InChI=1S/C65H96N6O13S2/c1-39(46-13-14-47-55-48(18-21-65(46,47)8)64(7)20-17-44(72)35-43(64)36-51(55)73)11-16-53(74)66-23-10-24-67-54(75)19-29-81-31-33-83-34-32-82-30-28-71(27-26-70(9)25-22-63(5,6)56-42(4)57(76)40(2)41(3)58(56)77)62(80)84-45-12-15-49-52(37-45)86-60(68-49)59-69-50(38-85-59)61(78)79/h12,15,37,39,43-44,46-48,50-51,55,72-73H,10-11,13-14,16-36,38H2,1-9H3,(H,66,74)(H,67,75)(H,78,79)/t39-,43+,44-,46-,47+,48+,50?,51-,55+,64+,65-/m0/s1.

What are the key properties of 2-[6-[2-[2-[2-[3-[3-[[(4S)-4-[(3S,5R,7S,8S,9R,10R,13S,14R,17S)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butyl]amino]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-[2-[3-[3-[[(4S)-4-[(3S,5R,7S,8S,9R,10R,13S,14R,17S)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butyl]amino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 118280356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).