[(1S)-1-[(2S,4S)-4-[(4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl] N-phenylcarbamate;hydrochloride

C33H35ClN2O10 — CID 70682924

IUPAC[(1S)-1-[(2S,4S)-4-[(4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl] N-phenylcarbamate;hydrochloride
SMILESC[C@@H]1OC(O[C@H]2C[C@](O)([C@H](C)OC(=O)Nc3ccccc3)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@H](N)[C@H]1O.Cl
InChIInChI=1S/C33H34N2O10.ClH/c1-15-27(36)21(34)12-23(43-15)45-22-14-33(42,16(2)44-32(41)35-17-8-4-3-5-9-17)13-20-24(22)31(40)26-25(30(20)39)28(37)18-10-6-7-11-19(18)29(26)38;/h3-11,15-16,21-23,27,36,39-40,42H,12-14,34H2,1-2H3,(H,35,41);1H/t15-,16-,21-,22-,23?,27-,33-;/m0./s1
InChIKeyUKSRABFVDYBQPH-DDVZGXGKSA-N
MW655.10 g/mol
LogP3.49
Rot. Bonds5

About [(1S)-1-[(2S,4S)-4-[(4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl] N-phenylcarbamate;hydrochloride

[(1S)-1-[(2S,4S)-4-[(4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl] N-phenylcarbamate;hydrochloride (PubChem CID 70682924) has the molecular formula C33H35ClN2O10 and a molecular weight of 655.10 g/mol. Its IUPAC name is [(1S)-1-[(2S,4S)-4-[(4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl] N-phenylcarbamate;hydrochloride.

Molecular Properties

Compound Name[(1S)-1-[(2S,4S)-4-[(4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl] N-phenylcarbamate;hydrochloride
PubChem CID70682924
Molecular FormulaC33H35ClN2O10
Molecular Weight655.10 g/mol
Exact Mass654.20
IUPAC Name[(1S)-1-[(2S,4S)-4-[(4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl] N-phenylcarbamate;hydrochloride
SMILESC[C@@H]1OC(O[C@H]2C[C@](O)([C@H](C)OC(=O)Nc3ccccc3)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@H](N)[C@H]1O.Cl
InChIInChI=1S/C33H34N2O10.ClH/c1-15-27(36)21(34)12-23(43-15)45-22-14-33(42,16(2)44-32(41)35-17-8-4-3-5-9-17)13-20-24(22)31(40)26-25(30(20)39)28(37)18-10-6-7-11-19(18)29(26)38;/h3-11,15-16,21-23,27,36,39-40,42H,12-14,34H2,1-2H3,(H,35,41);1H/t15-,16-,21-,22-,23?,27-,33-;/m0./s1
InChIKeyUKSRABFVDYBQPH-DDVZGXGKSA-N
XLogP3.49
TPSA197.87 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500655.10
LogP ≤ 53.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze [(1S)-1-[(2S,4S)-4-[(4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl] N-phenylcarbamate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(2S,4S)-4-[(4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl] N-phenylcarbamate;hydrochloride?
The IUPAC name of [(1S)-1-[(2S,4S)-4-[(4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl] N-phenylcarbamate;hydrochloride (CID 70682924) is [(1S)-1-[(2S,4S)-4-[(4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl] N-phenylcarbamate;hydrochloride.
What is the SMILES notation for [(1S)-1-[(2S,4S)-4-[(4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl] N-phenylcarbamate;hydrochloride?
The canonical SMILES for [(1S)-1-[(2S,4S)-4-[(4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl] N-phenylcarbamate;hydrochloride is C[C@@H]1OC(O[C@H]2C[C@](O)([C@H](C)OC(=O)Nc3ccccc3)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@H](N)[C@H]1O.Cl.
What is the InChIKey of [(1S)-1-[(2S,4S)-4-[(4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl] N-phenylcarbamate;hydrochloride?
The InChIKey is UKSRABFVDYBQPH-DDVZGXGKSA-N. The full InChI is InChI=1S/C33H34N2O10.ClH/c1-15-27(36)21(34)12-23(43-15)45-22-14-33(42,16(2)44-32(41)35-17-8-4-3-5-9-17)13-20-24(22)31(40)26-25(30(20)39)28(37)18-10-6-7-11-19(18)29(26)38;/h3-11,15-16,21-23,27,36,39-40,42H,12-14,34H2,1-2H3,(H,35,41);1H/t15-,16-,21-,22-,23?,27-,33-;/m0./s1.
What are the key properties of [(1S)-1-[(2S,4S)-4-[(4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl] N-phenylcarbamate;hydrochloride?
[(1S)-1-[(2S,4S)-4-[(4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl] N-phenylcarbamate;hydrochloride has a molecular weight of 655.10 g/mol, XLogP of 3.49, 5 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(2S,4S)-4-[(4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl] N-phenylcarbamate;hydrochloride is sourced from PubChem (CID 70682924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).