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-[[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-[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-[[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-[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-[[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-[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-[[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 123904196) has the molecular formula C65H94N6O14S2 and a molecular weight of 1247.63 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-[[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-[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-[[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	123904196
Molecular Formula	C65H94N6O14S2
Molecular Weight	1247.63 g/mol
Exact Mass	1246.63
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-[[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(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)c1O
InChI	InChI=1S/C65H94N6O14S2/c1-38(45-13-14-46-55-47(18-21-65(45,46)8)64(7)20-17-43(72)33-42(64)34-50(55)73)11-16-52(74)66-22-10-23-67-53(75)19-27-82-29-31-84-32-30-83-28-26-71(25-24-70(9)54(76)36-63(5,6)56-41(4)57(77)39(2)40(3)58(56)78)62(81)85-44-12-15-48-51(35-44)87-60(68-48)59-69-49(37-86-59)61(79)80/h12,15,35,38,42-43,45-47,49-50,55,72-73,77-78H,3-4,10-11,13-14,16-34,36-37H2,1-2,5-9H3,(H,66,74)(H,67,75)(H,79,80)/t38-,42+,43-,45-,46+,47+,49?,50-,55+,64+,65-/m0/s1
InChIKey	YUPPJTXHTNMLFS-YGQABUTKSA-N
XLogP	6.88
TPSA	279.21 Å²
H-Bond Donors	7
H-Bond Acceptors	17
Rotatable Bonds	29
Heavy Atoms	87
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1247.63
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', '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-[[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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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-[[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-[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-[[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 123904196) 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-[[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-[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-[[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-[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-[[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(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)c1O.

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-[[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 YUPPJTXHTNMLFS-YGQABUTKSA-N. The full InChI is InChI=1S/C65H94N6O14S2/c1-38(45-13-14-46-55-47(18-21-65(45,46)8)64(7)20-17-43(72)33-42(64)34-50(55)73)11-16-52(74)66-22-10-23-67-53(75)19-27-82-29-31-84-32-30-83-28-26-71(25-24-70(9)54(76)36-63(5,6)56-41(4)57(77)39(2)40(3)58(56)78)62(81)85-44-12-15-48-51(35-44)87-60(68-48)59-69-49(37-86-59)61(79)80/h12,15,35,38,42-43,45-47,49-50,55,72-73,77-78H,3-4,10-11,13-14,16-34,36-37H2,1-2,5-9H3,(H,66,74)(H,67,75)(H,79,80)/t38-,42+,43-,45-,46+,47+,49?,50-,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-[[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-[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-[[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 123904196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).