1-[2-[(4S,4aR,5aS)-4-(dimethylamino)-3,6,11-trihydroxy-6,10-dimethyl-1,12-dioxo-4a,5,5a,12a-tetrahydro-4H-tetracene-2-carbonyl]hydrazinyl]cyclopentane-1-carboxylic acid

C29H35N3O8 — CID 54726318

IUPAC1-[2-[(4S,4aR,5aS)-4-(dimethylamino)-3,6,11-trihydroxy-6,10-dimethyl-1,12-dioxo-4a,5,5a,12a-tetrahydro-4H-tetracene-2-carbonyl]hydrazinyl]cyclopentane-1-carboxylic acid
SMILESCc1cccc2c1C(O)=C1C(=O)C3C(=O)C(C(=O)NNC4(C(=O)O)CCCC4)=C(O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2(C)O
InChIInChI=1S/C29H35N3O8/c1-13-8-7-9-15-17(13)22(33)19-16(28(15,2)40)12-14-18(23(19)34)24(35)20(25(36)21(14)32(3)4)26(37)30-31-29(27(38)39)10-5-6-11-29/h7-9,14,16,18,21,31,33,36,40H,5-6,10-12H2,1-4H3,(H,30,37)(H,38,39)/t14-,16+,18?,21+,28?/m1/s1
InChIKeyJMHVRLBWFPVCLD-KZOYMVCMSA-N
MW553.61 g/mol
LogP1.65
Rot. Bonds5

About 1-[2-[(4S,4aR,5aS)-4-(dimethylamino)-3,6,11-trihydroxy-6,10-dimethyl-1,12-dioxo-4a,5,5a,12a-tetrahydro-4H-tetracene-2-carbonyl]hydrazinyl]cyclopentane-1-carboxylic acid

1-[2-[(4S,4aR,5aS)-4-(dimethylamino)-3,6,11-trihydroxy-6,10-dimethyl-1,12-dioxo-4a,5,5a,12a-tetrahydro-4H-tetracene-2-carbonyl]hydrazinyl]cyclopentane-1-carboxylic acid (PubChem CID 54726318) has the molecular formula C29H35N3O8 and a molecular weight of 553.61 g/mol. Its IUPAC name is 1-[2-[(4S,4aR,5aS)-4-(dimethylamino)-3,6,11-trihydroxy-6,10-dimethyl-1,12-dioxo-4a,5,5a,12a-tetrahydro-4H-tetracene-2-carbonyl]hydrazinyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(4S,4aR,5aS)-4-(dimethylamino)-3,6,11-trihydroxy-6,10-dimethyl-1,12-dioxo-4a,5,5a,12a-tetrahydro-4H-tetracene-2-carbonyl]hydrazinyl]cyclopentane-1-carboxylic acid
PubChem CID54726318
Molecular FormulaC29H35N3O8
Molecular Weight553.61 g/mol
Exact Mass553.24
IUPAC Name1-[2-[(4S,4aR,5aS)-4-(dimethylamino)-3,6,11-trihydroxy-6,10-dimethyl-1,12-dioxo-4a,5,5a,12a-tetrahydro-4H-tetracene-2-carbonyl]hydrazinyl]cyclopentane-1-carboxylic acid
SMILESCc1cccc2c1C(O)=C1C(=O)C3C(=O)C(C(=O)NNC4(C(=O)O)CCCC4)=C(O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2(C)O
InChIInChI=1S/C29H35N3O8/c1-13-8-7-9-15-17(13)22(33)19-16(28(15,2)40)12-14-18(23(19)34)24(35)20(25(36)21(14)32(3)4)26(37)30-31-29(27(38)39)10-5-6-11-29/h7-9,14,16,18,21,31,33,36,40H,5-6,10-12H2,1-4H3,(H,30,37)(H,38,39)/t14-,16+,18?,21+,28?/m1/s1
InChIKeyJMHVRLBWFPVCLD-KZOYMVCMSA-N
XLogP1.65
TPSA176.50 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.61
LogP ≤ 51.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4S,4aR,5aS)-4-(dimethylamino)-3,6,11-trihydroxy-6,10-dimethyl-1,12-dioxo-4a,5,5a,12a-tetrahydro-4H-tetracene-2-carbonyl]hydrazinyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[2-[(4S,4aR,5aS)-4-(dimethylamino)-3,6,11-trihydroxy-6,10-dimethyl-1,12-dioxo-4a,5,5a,12a-tetrahydro-4H-tetracene-2-carbonyl]hydrazinyl]cyclopentane-1-carboxylic acid (CID 54726318) is 1-[2-[(4S,4aR,5aS)-4-(dimethylamino)-3,6,11-trihydroxy-6,10-dimethyl-1,12-dioxo-4a,5,5a,12a-tetrahydro-4H-tetracene-2-carbonyl]hydrazinyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[2-[(4S,4aR,5aS)-4-(dimethylamino)-3,6,11-trihydroxy-6,10-dimethyl-1,12-dioxo-4a,5,5a,12a-tetrahydro-4H-tetracene-2-carbonyl]hydrazinyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[2-[(4S,4aR,5aS)-4-(dimethylamino)-3,6,11-trihydroxy-6,10-dimethyl-1,12-dioxo-4a,5,5a,12a-tetrahydro-4H-tetracene-2-carbonyl]hydrazinyl]cyclopentane-1-carboxylic acid is Cc1cccc2c1C(O)=C1C(=O)C3C(=O)C(C(=O)NNC4(C(=O)O)CCCC4)=C(O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2(C)O.
What is the InChIKey of 1-[2-[(4S,4aR,5aS)-4-(dimethylamino)-3,6,11-trihydroxy-6,10-dimethyl-1,12-dioxo-4a,5,5a,12a-tetrahydro-4H-tetracene-2-carbonyl]hydrazinyl]cyclopentane-1-carboxylic acid?
The InChIKey is JMHVRLBWFPVCLD-KZOYMVCMSA-N. The full InChI is InChI=1S/C29H35N3O8/c1-13-8-7-9-15-17(13)22(33)19-16(28(15,2)40)12-14-18(23(19)34)24(35)20(25(36)21(14)32(3)4)26(37)30-31-29(27(38)39)10-5-6-11-29/h7-9,14,16,18,21,31,33,36,40H,5-6,10-12H2,1-4H3,(H,30,37)(H,38,39)/t14-,16+,18?,21+,28?/m1/s1.
What are the key properties of 1-[2-[(4S,4aR,5aS)-4-(dimethylamino)-3,6,11-trihydroxy-6,10-dimethyl-1,12-dioxo-4a,5,5a,12a-tetrahydro-4H-tetracene-2-carbonyl]hydrazinyl]cyclopentane-1-carboxylic acid?
1-[2-[(4S,4aR,5aS)-4-(dimethylamino)-3,6,11-trihydroxy-6,10-dimethyl-1,12-dioxo-4a,5,5a,12a-tetrahydro-4H-tetracene-2-carbonyl]hydrazinyl]cyclopentane-1-carboxylic acid has a molecular weight of 553.61 g/mol, XLogP of 1.65, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4S,4aR,5aS)-4-(dimethylamino)-3,6,11-trihydroxy-6,10-dimethyl-1,12-dioxo-4a,5,5a,12a-tetrahydro-4H-tetracene-2-carbonyl]hydrazinyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 54726318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).