benzyl N-[(2R,3S,4S,5R,6S)-6-[[(5S,6S)-2-[[(2R)-1-azido-1-oxopropan-2-yl]carbamoyl]-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracen-5-yl]oxy]-5-hydroxy-2-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]-N-methylcarbamate

C48H49N5O19 — CID 10033954

IUPACbenzyl N-[(2R,3S,4S,5R,6S)-6-[[(5S,6S)-2-[[(2R)-1-azido-1-oxopropan-2-yl]carbamoyl]-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracen-5-yl]oxy]-5-hydroxy-2-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]-N-methylcarbamate
SMILESCOc1cc(O)c2c(c1)C(=O)c1c(cc3c(c1O)-c1c(cc(C)c(C(=O)N[C@H](C)C(=O)N=[N+]=[N-])c1O)[C@H](O[C@@H]1O[C@H](C)[C@H](N(C)C(=O)OCc4ccccc4)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H]1O)[C@H]3O)C2=O
InChIInChI=1S/C48H49N5O19/c1-17-11-25-31(38(60)28(17)45(65)50-18(2)44(64)51-52-49)30-23(14-24-32(39(30)61)35(57)22-12-21(67-5)13-26(54)29(22)34(24)56)36(58)42(25)71-47-41(63)43(72-46-40(62)37(59)27(55)16-68-46)33(19(3)70-47)53(4)48(66)69-15-20-9-7-6-8-10-20/h6-14,18-19,27,33,36-37,40-43,46-47,54-55,58-63H,15-16H2,1-5H3,(H,50,65)/t18-,19-,27-,33+,36+,37+,40-,41-,42+,43+,46+,47+/m1/s1
InChIKeyKRQHFYPITVGPNT-RLGYRZGMSA-N
MW999.94 g/mol
LogP2.19
Rot. Bonds11

About benzyl N-[(2R,3S,4S,5R,6S)-6-[[(5S,6S)-2-[[(2R)-1-azido-1-oxopropan-2-yl]carbamoyl]-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracen-5-yl]oxy]-5-hydroxy-2-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]-N-methylcarbamate

benzyl N-[(2R,3S,4S,5R,6S)-6-[[(5S,6S)-2-[[(2R)-1-azido-1-oxopropan-2-yl]carbamoyl]-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracen-5-yl]oxy]-5-hydroxy-2-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]-N-methylcarbamate (PubChem CID 10033954) has the molecular formula C48H49N5O19 and a molecular weight of 999.94 g/mol. Its IUPAC name is benzyl N-[(2R,3S,4S,5R,6S)-6-[[(5S,6S)-2-[[(2R)-1-azido-1-oxopropan-2-yl]carbamoyl]-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracen-5-yl]oxy]-5-hydroxy-2-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Namebenzyl N-[(2R,3S,4S,5R,6S)-6-[[(5S,6S)-2-[[(2R)-1-azido-1-oxopropan-2-yl]carbamoyl]-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracen-5-yl]oxy]-5-hydroxy-2-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]-N-methylcarbamate
PubChem CID10033954
Molecular FormulaC48H49N5O19
Molecular Weight999.94 g/mol
Exact Mass999.30
IUPAC Namebenzyl N-[(2R,3S,4S,5R,6S)-6-[[(5S,6S)-2-[[(2R)-1-azido-1-oxopropan-2-yl]carbamoyl]-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracen-5-yl]oxy]-5-hydroxy-2-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]-N-methylcarbamate
SMILESCOc1cc(O)c2c(c1)C(=O)c1c(cc3c(c1O)-c1c(cc(C)c(C(=O)N[C@H](C)C(=O)N=[N+]=[N-])c1O)[C@H](O[C@@H]1O[C@H](C)[C@H](N(C)C(=O)OCc4ccccc4)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H]1O)[C@H]3O)C2=O
InChIInChI=1S/C48H49N5O19/c1-17-11-25-31(38(60)28(17)45(65)50-18(2)44(64)51-52-49)30-23(14-24-32(39(30)61)35(57)22-12-21(67-5)13-26(54)29(22)34(24)56)36(58)42(25)71-47-41(63)43(72-46-40(62)37(59)27(55)16-68-46)33(19(3)70-47)53(4)48(66)69-15-20-9-7-6-8-10-20/h6-14,18-19,27,33,36-37,40-43,46-47,54-55,58-63H,15-16H2,1-5H3,(H,50,65)/t18-,19-,27-,33+,36+,37+,40-,41-,42+,43+,46+,47+/m1/s1
InChIKeyKRQHFYPITVGPNT-RLGYRZGMSA-N
XLogP2.19
TPSA366.60 Ų
H-Bond Donors9
H-Bond Acceptors19
Rotatable Bonds11
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500999.94
LogP ≤ 52.19
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze benzyl N-[(2R,3S,4S,5R,6S)-6-[[(5S,6S)-2-[[(2R)-1-azido-1-oxopropan-2-yl]carbamoyl]-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracen-5-yl]oxy]-5-hydroxy-2-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]-N-methylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-3-amino-2-[[(5S,6S)-1,6,9,14-tetrahydroxy-5-[(2S,3R,4S,5S,6R)-3-hydroxy-6-methyl-5-[methyl(phenylmethoxycarbonyl)amino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid
CID 10463670
(2R)-2-[[(5S,6S)-1,6,9,14-tetrahydroxy-5-[(2S,3R,4S,5S,6R)-3-hydroxy-6-methyl-5-[methyl-[3-(phenylmethoxycarbonylamino)propanoyl]amino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid
CID 10396310
(2R)-2-[[(5S,6S)-5-[(2S,3R,4S,5S,6R)-5-[[(2S)-2-aminopropanoyl]-methylamino]-3-hydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid
CID 10079456
(2S)-2-[[(2R)-2-[[(5S,6S)-1,6,9,14-tetrahydroxy-5-[(2S,3R,4S,5S,6R)-3-hydroxy-6-methyl-5-(methylamino)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoyl]amino]propanoic acid
CID 10102264
2-[[5-[5-amino-3-hydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid
CID 163055332
(2R)-2-[[(5R,6S)-1,6,9,14-tetrahydroxy-5-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-(methylamino)-4-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid
CID 139588900
2-[carboxymethyl-[(5S,6S)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]acetic acid
CID 10010878
2-[[(5S,6S)-1,6,9,14-tetrahydroxy-5-[(2S,3R,4S,5S,6R)-3-hydroxy-6-methyl-5-(methylamino)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]acetic acid
CID 14802258
[(1S)-1-[[(5S,6S)-5-[(2S,3R,5S)-3,5-dihydroxy-6-methyl-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]-2-hydroxyethyl] formate
CID 153471558
(2R)-2-[[(5S,6S)-4-bromo-1,6,9,14-tetrahydroxy-5-[(2S,3R,4S,5S,6R)-3-hydroxy-6-methyl-5-(methylamino)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid
CID 5480378
(2S)-3-hydroxy-2-[[(5S,6S)-1,6,9,14-tetrahydroxy-5-[(2S,3R,4S,5S,6R)-3-hydroxy-6-methyl-5-(methylamino)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid
CID 139588899
2-[[6,14-dihydroxy-5-[3-hydroxy-6-methyl-5-(methylamino)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-1,9,11-trimethoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid
CID 21146355

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R,3S,4S,5R,6S)-6-[[(5S,6S)-2-[[(2R)-1-azido-1-oxopropan-2-yl]carbamoyl]-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracen-5-yl]oxy]-5-hydroxy-2-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]-N-methylcarbamate?
The IUPAC name of benzyl N-[(2R,3S,4S,5R,6S)-6-[[(5S,6S)-2-[[(2R)-1-azido-1-oxopropan-2-yl]carbamoyl]-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracen-5-yl]oxy]-5-hydroxy-2-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]-N-methylcarbamate (CID 10033954) is benzyl N-[(2R,3S,4S,5R,6S)-6-[[(5S,6S)-2-[[(2R)-1-azido-1-oxopropan-2-yl]carbamoyl]-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracen-5-yl]oxy]-5-hydroxy-2-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]-N-methylcarbamate.
What is the SMILES notation for benzyl N-[(2R,3S,4S,5R,6S)-6-[[(5S,6S)-2-[[(2R)-1-azido-1-oxopropan-2-yl]carbamoyl]-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracen-5-yl]oxy]-5-hydroxy-2-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]-N-methylcarbamate?
The canonical SMILES for benzyl N-[(2R,3S,4S,5R,6S)-6-[[(5S,6S)-2-[[(2R)-1-azido-1-oxopropan-2-yl]carbamoyl]-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracen-5-yl]oxy]-5-hydroxy-2-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]-N-methylcarbamate is COc1cc(O)c2c(c1)C(=O)c1c(cc3c(c1O)-c1c(cc(C)c(C(=O)N[C@H](C)C(=O)N=[N+]=[N-])c1O)[C@H](O[C@@H]1O[C@H](C)[C@H](N(C)C(=O)OCc4ccccc4)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H]1O)[C@H]3O)C2=O.
What is the InChIKey of benzyl N-[(2R,3S,4S,5R,6S)-6-[[(5S,6S)-2-[[(2R)-1-azido-1-oxopropan-2-yl]carbamoyl]-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracen-5-yl]oxy]-5-hydroxy-2-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]-N-methylcarbamate?
The InChIKey is KRQHFYPITVGPNT-RLGYRZGMSA-N. The full InChI is InChI=1S/C48H49N5O19/c1-17-11-25-31(38(60)28(17)45(65)50-18(2)44(64)51-52-49)30-23(14-24-32(39(30)61)35(57)22-12-21(67-5)13-26(54)29(22)34(24)56)36(58)42(25)71-47-41(63)43(72-46-40(62)37(59)27(55)16-68-46)33(19(3)70-47)53(4)48(66)69-15-20-9-7-6-8-10-20/h6-14,18-19,27,33,36-37,40-43,46-47,54-55,58-63H,15-16H2,1-5H3,(H,50,65)/t18-,19-,27-,33+,36+,37+,40-,41-,42+,43+,46+,47+/m1/s1.
What are the key properties of benzyl N-[(2R,3S,4S,5R,6S)-6-[[(5S,6S)-2-[[(2R)-1-azido-1-oxopropan-2-yl]carbamoyl]-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracen-5-yl]oxy]-5-hydroxy-2-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]-N-methylcarbamate?
benzyl N-[(2R,3S,4S,5R,6S)-6-[[(5S,6S)-2-[[(2R)-1-azido-1-oxopropan-2-yl]carbamoyl]-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracen-5-yl]oxy]-5-hydroxy-2-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]-N-methylcarbamate has a molecular weight of 999.94 g/mol, XLogP of 2.19, 11 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R,3S,4S,5R,6S)-6-[[(5S,6S)-2-[[(2R)-1-azido-1-oxopropan-2-yl]carbamoyl]-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracen-5-yl]oxy]-5-hydroxy-2-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]-N-methylcarbamate is sourced from PubChem (CID 10033954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).