[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 12-[(2E)-2-[1-[(2S,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]hydrazinyl]-12-oxododecanoate;hydrochloride

C49H68ClN3O13 — CID 46206378

About [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 12-[(2E)-2-[1-[(2S,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]hydrazinyl]-12-oxododecanoate;hydrochloride

[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 12-[(2E)-2-[1-[(2S,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]hydrazinyl]-12-oxododecanoate;hydrochloride (PubChem CID 46206378) has the molecular formula C49H68ClN3O13 and a molecular weight of 942.54 g/mol. Its IUPAC name is [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 12-[(2E)-2-[1-[(2S,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]hydrazinyl]-12-oxododecanoate;hydrochloride.

Molecular Properties

• Compound Name: [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 12-[(2E)-2-[1-[(2S,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]hydrazinyl]-12-oxododecanoate;hydrochloride
• PubChem CID: 46206378
• Molecular Formula: C49H68ClN3O13
• Molecular Weight: 942.54 g/mol
• Exact Mass: 941.44
• IUPAC Name: [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 12-[(2E)-2-[1-[(2S,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]hydrazinyl]-12-oxododecanoate;hydrochloride
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=N/NC(=O)CCCCCCCCCCC(=O)O[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1.Cl
• InChI: InChI=1S/C49H67N3O13.ClH/c1-26-42(56)30(50)22-37(63-26)64-32-24-49(61,23-29-39(32)46(60)41-40(44(29)58)43(57)28-15-14-16-31(62-5)38(28)45(41)59)33(25-53)51-52-35(54)17-12-10-8-6-7-9-11-13-18-36(55)65-34-21-27-19-20-48(34,4)47(27,2)3;/h14-16,26-27,30,32,34,37,42,53,56,58,60-61H,6-13,17-25,50H2,1-5H3,(H,52,54);1H/b51-33+;/t26-,27-,30-,32-,34+,37-,42+,48+,49-;/m0./s1
• InChIKey: JQYIISFXSBHZIH-NIQWRTJSSA-N
• XLogP: 5.99
• TPSA: 256.76 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	942.54
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 12-[(2E)-2-[1-[(2S,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]hydrazinyl]-12-oxododecanoate;hydrochloride?

The IUPAC name of [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 12-[(2E)-2-[1-[(2S,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]hydrazinyl]-12-oxododecanoate;hydrochloride (CID 46206378) is [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 12-[(2E)-2-[1-[(2S,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]hydrazinyl]-12-oxododecanoate;hydrochloride.

What is the SMILES notation for [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 12-[(2E)-2-[1-[(2S,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]hydrazinyl]-12-oxododecanoate;hydrochloride?

The canonical SMILES for [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 12-[(2E)-2-[1-[(2S,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]hydrazinyl]-12-oxododecanoate;hydrochloride is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=N/NC(=O)CCCCCCCCCCC(=O)O[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1.Cl.

What is the InChIKey of [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 12-[(2E)-2-[1-[(2S,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]hydrazinyl]-12-oxododecanoate;hydrochloride?

The InChIKey is JQYIISFXSBHZIH-NIQWRTJSSA-N. The full InChI is InChI=1S/C49H67N3O13.ClH/c1-26-42(56)30(50)22-37(63-26)64-32-24-49(61,23-29-39(32)46(60)41-40(44(29)58)43(57)28-15-14-16-31(62-5)38(28)45(41)59)33(25-53)51-52-35(54)17-12-10-8-6-7-9-11-13-18-36(55)65-34-21-27-19-20-48(34,4)47(27,2)3;/h14-16,26-27,30,32,34,37,42,53,56,58,60-61H,6-13,17-25,50H2,1-5H3,(H,52,54);1H/b51-33+;/t26-,27-,30-,32-,34+,37-,42+,48+,49-;/m0./s1.

What are the key properties of [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 12-[(2E)-2-[1-[(2S,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]hydrazinyl]-12-oxododecanoate;hydrochloride?

[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 12-[(2E)-2-[1-[(2S,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]hydrazinyl]-12-oxododecanoate;hydrochloride has a molecular weight of 942.54 g/mol, XLogP of 5.99, 18 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 12-[(2E)-2-[1-[(2S,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]hydrazinyl]-12-oxododecanoate;hydrochloride is sourced from PubChem (CID 46206378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).