2-[6-[2-[2-[2-[3-[2-[[(6S)-6-[(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]heptanoyl]amino]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]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-[2-[[(6S)-6-[(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]heptanoyl]amino]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]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-[2-[[(6S)-6-[(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]heptanoyl]amino]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid

2-[6-[2-[2-[2-[3-[2-[[(6S)-6-[(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]heptanoyl]amino]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid (PubChem CID 118476955) has the molecular formula C66H96N6O14S2 and a molecular weight of 1261.66 g/mol. Its IUPAC name is 2-[6-[2-[2-[2-[3-[2-[[(6S)-6-[(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]heptanoyl]amino]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]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-[2-[[(6S)-6-[(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]heptanoyl]amino]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
PubChem CID	118476955
Molecular Formula	C66H96N6O14S2
Molecular Weight	1261.66 g/mol
Exact Mass	1260.64
IUPAC Name	2-[6-[2-[2-[2-[3-[2-[[(6S)-6-[(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]heptanoyl]amino]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]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)CC(=O)N(C)CCN(CCOCCOCCOCCC(=O)NCCNC(=O)CCCC[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/C66H96N6O14S2/c1-39(46-15-16-47-56-48(19-22-66(46,47)8)65(7)21-18-44(73)34-43(65)35-51(56)74)12-10-11-13-53(75)67-23-24-68-54(76)20-28-83-30-32-85-33-31-84-29-27-72(26-25-71(9)55(77)37-64(5,6)57-42(4)58(78)40(2)41(3)59(57)79)63(82)86-45-14-17-49-52(36-45)88-61(69-49)60-70-50(38-87-60)62(80)81/h14,17,36,39,43-44,46-48,50-51,56,73-74H,10-13,15-16,18-35,37-38H2,1-9H3,(H,67,75)(H,68,76)(H,80,81)/t39-,43+,44-,46-,47+,48+,50?,51-,56+,65+,66-/m0/s1
InChIKey	LEUDAPUCPSUDTB-YXIGCTQFSA-N
XLogP	8.58
TPSA	272.89 Å²
H-Bond Donors	5
H-Bond Acceptors	17
Rotatable Bonds	30
Heavy Atoms	88
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1261.66
LogP ≤ 5	8.58
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-[2-[[(6S)-6-[(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]heptanoyl]amino]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]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-[2-[[(6S)-6-[(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]heptanoyl]amino]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]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-[2-[[(6S)-6-[(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]heptanoyl]amino]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid (CID 118476955) is 2-[6-[2-[2-[2-[3-[2-[[(6S)-6-[(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]heptanoyl]amino]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]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-[2-[[(6S)-6-[(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]heptanoyl]amino]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]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-[2-[[(6S)-6-[(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]heptanoyl]amino]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]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)CC(=O)N(C)CCN(CCOCCOCCOCCC(=O)NCCNC(=O)CCCC[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-[2-[[(6S)-6-[(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]heptanoyl]amino]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?

The InChIKey is LEUDAPUCPSUDTB-YXIGCTQFSA-N. The full InChI is InChI=1S/C66H96N6O14S2/c1-39(46-15-16-47-56-48(19-22-66(46,47)8)65(7)21-18-44(73)34-43(65)35-51(56)74)12-10-11-13-53(75)67-23-24-68-54(76)20-28-83-30-32-85-33-31-84-29-27-72(26-25-71(9)55(77)37-64(5,6)57-42(4)58(78)40(2)41(3)59(57)79)63(82)86-45-14-17-49-52(36-45)88-61(69-49)60-70-50(38-87-60)62(80)81/h14,17,36,39,43-44,46-48,50-51,56,73-74H,10-13,15-16,18-35,37-38H2,1-9H3,(H,67,75)(H,68,76)(H,80,81)/t39-,43+,44-,46-,47+,48+,50?,51-,56+,65+,66-/m0/s1.

What are the key properties of 2-[6-[2-[2-[2-[3-[2-[[(6S)-6-[(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]heptanoyl]amino]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]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-[2-[[(6S)-6-[(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]heptanoyl]amino]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 118476955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).