6-[[[(4R,4aR,5S,5aR,6R,12aR)-6-(cyclopentylsulfanylmethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-5-propanoyloxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]amino]methylamino]-2-aminohexanoic acid

C37H50N4O11S — CID 137476108

About 6-[[[(4R,4aR,5S,5aR,6R,12aR)-6-(cyclopentylsulfanylmethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-5-propanoyloxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]amino]methylamino]-2-aminohexanoic acid

6-[[[(4R,4aR,5S,5aR,6R,12aR)-6-(cyclopentylsulfanylmethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-5-propanoyloxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]amino]methylamino]-2-aminohexanoic acid (PubChem CID 137476108) has the molecular formula C37H50N4O11S and a molecular weight of 758.89 g/mol. Its IUPAC name is 6-[[[(4R,4aR,5S,5aR,6R,12aR)-6-(cyclopentylsulfanylmethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-5-propanoyloxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]amino]methylamino]-2-aminohexanoic acid.

Molecular Properties

• Compound Name: 6-[[[(4R,4aR,5S,5aR,6R,12aR)-6-(cyclopentylsulfanylmethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-5-propanoyloxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]amino]methylamino]-2-aminohexanoic acid
• PubChem CID: 137476108
• Molecular Formula: C37H50N4O11S
• Molecular Weight: 758.89 g/mol
• Exact Mass: 758.32
• IUPAC Name: 6-[[[(4R,4aR,5S,5aR,6R,12aR)-6-(cyclopentylsulfanylmethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-5-propanoyloxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]amino]methylamino]-2-aminohexanoic acid
• SMILES: CCC(=O)O[C@H]1[C@H]2C(=C(O)c3c(O)cccc3[C@@H]2CSC2CCCC2)C(=O)[C@]2(O)C(O)=C(C(=O)NCNCCCCC(N)C(=O)O)C(=O)[C@H](N(C)C)[C@H]12
• InChI: InChI=1S/C37H50N4O11S/c1-4-23(43)52-32-25-20(16-53-18-10-5-6-11-18)19-12-9-14-22(42)24(19)30(44)26(25)33(46)37(51)28(32)29(41(2)3)31(45)27(34(37)47)35(48)40-17-39-15-8-7-13-21(38)36(49)50/h9,12,14,18,20-21,25,28-29,32,39,42,44,47,51H,4-8,10-11,13,15-17,38H2,1-3H3,(H,40,48)(H,49,50)/t20-,21?,25+,28+,29+,32-,37-/m0/s1
• InChIKey: LSHDMDGZVZKNEQ-OSAHFKMQSA-N
• XLogP: 1.87
• TPSA: 249.05 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	758.89
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[[(4R,4aR,5S,5aR,6R,12aR)-6-(cyclopentylsulfanylmethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-5-propanoyloxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]amino]methylamino]-2-aminohexanoic acid?

The IUPAC name of 6-[[[(4R,4aR,5S,5aR,6R,12aR)-6-(cyclopentylsulfanylmethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-5-propanoyloxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]amino]methylamino]-2-aminohexanoic acid (CID 137476108) is 6-[[[(4R,4aR,5S,5aR,6R,12aR)-6-(cyclopentylsulfanylmethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-5-propanoyloxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]amino]methylamino]-2-aminohexanoic acid.

What is the SMILES notation for 6-[[[(4R,4aR,5S,5aR,6R,12aR)-6-(cyclopentylsulfanylmethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-5-propanoyloxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]amino]methylamino]-2-aminohexanoic acid?

The canonical SMILES for 6-[[[(4R,4aR,5S,5aR,6R,12aR)-6-(cyclopentylsulfanylmethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-5-propanoyloxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]amino]methylamino]-2-aminohexanoic acid is CCC(=O)O[C@H]1[C@H]2C(=C(O)c3c(O)cccc3[C@@H]2CSC2CCCC2)C(=O)[C@]2(O)C(O)=C(C(=O)NCNCCCCC(N)C(=O)O)C(=O)[C@H](N(C)C)[C@H]12.

What is the InChIKey of 6-[[[(4R,4aR,5S,5aR,6R,12aR)-6-(cyclopentylsulfanylmethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-5-propanoyloxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]amino]methylamino]-2-aminohexanoic acid?

The InChIKey is LSHDMDGZVZKNEQ-OSAHFKMQSA-N. The full InChI is InChI=1S/C37H50N4O11S/c1-4-23(43)52-32-25-20(16-53-18-10-5-6-11-18)19-12-9-14-22(42)24(19)30(44)26(25)33(46)37(51)28(32)29(41(2)3)31(45)27(34(37)47)35(48)40-17-39-15-8-7-13-21(38)36(49)50/h9,12,14,18,20-21,25,28-29,32,39,42,44,47,51H,4-8,10-11,13,15-17,38H2,1-3H3,(H,40,48)(H,49,50)/t20-,21?,25+,28+,29+,32-,37-/m0/s1.

What are the key properties of 6-[[[(4R,4aR,5S,5aR,6R,12aR)-6-(cyclopentylsulfanylmethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-5-propanoyloxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]amino]methylamino]-2-aminohexanoic acid?

6-[[[(4R,4aR,5S,5aR,6R,12aR)-6-(cyclopentylsulfanylmethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-5-propanoyloxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]amino]methylamino]-2-aminohexanoic acid has a molecular weight of 758.89 g/mol, XLogP of 1.87, 15 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[[(4R,4aR,5S,5aR,6R,12aR)-6-(cyclopentylsulfanylmethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-5-propanoyloxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]amino]methylamino]-2-aminohexanoic acid is sourced from PubChem (CID 137476108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).