N'-[(5R,6S,10aR)-9-carbamoyl-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-N-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]butanediamide

C46H45N3O12 — CID 170003273

IUPACN'-[(5R,6S,10aR)-9-carbamoyl-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-N-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]butanediamide
SMILESC[C@H]1c2ccc(NC(=O)CCC(=O)NCCc3ccc(OCc4ccccc4)c(OCc4ccccc4)c3)c(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)CC3[C@@H](O)C21
InChIInChI=1S/C46H45N3O12/c1-24-28-13-14-30(41(54)37(28)42(55)39-36(24)40(53)29-21-31(50)38(45(47)58)43(56)46(29,59)44(39)57)49-35(52)17-16-34(51)48-19-18-25-12-15-32(60-22-26-8-4-2-5-9-26)33(20-25)61-23-27-10-6-3-7-11-27/h2-15,20,24,29,36,40,53-56,59H,16-19,21-23H2,1H3,(H2,47,58)(H,48,51)(H,49,52)/t24-,29?,36?,40+,46+/m0/s1
InChIKeyVKQROVHMCBIKCB-ARTKVWHRSA-N
MW831.87 g/mol
LogP4.19
Rot. Bonds14

About N'-[(5R,6S,10aR)-9-carbamoyl-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-N-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]butanediamide

N'-[(5R,6S,10aR)-9-carbamoyl-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-N-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]butanediamide (PubChem CID 170003273) has the molecular formula C46H45N3O12 and a molecular weight of 831.87 g/mol. Its IUPAC name is N'-[(5R,6S,10aR)-9-carbamoyl-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-N-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]butanediamide.

Molecular Properties

Compound NameN'-[(5R,6S,10aR)-9-carbamoyl-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-N-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]butanediamide
PubChem CID170003273
Molecular FormulaC46H45N3O12
Molecular Weight831.87 g/mol
Exact Mass831.30
IUPAC NameN'-[(5R,6S,10aR)-9-carbamoyl-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-N-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]butanediamide
SMILESC[C@H]1c2ccc(NC(=O)CCC(=O)NCCc3ccc(OCc4ccccc4)c(OCc4ccccc4)c3)c(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)CC3[C@@H](O)C21
InChIInChI=1S/C46H45N3O12/c1-24-28-13-14-30(41(54)37(28)42(55)39-36(24)40(53)29-21-31(50)38(45(47)58)43(56)46(29,59)44(39)57)49-35(52)17-16-34(51)48-19-18-25-12-15-32(60-22-26-8-4-2-5-9-26)33(20-25)61-23-27-10-6-3-7-11-27/h2-15,20,24,29,36,40,53-56,59H,16-19,21-23H2,1H3,(H2,47,58)(H,48,51)(H,49,52)/t24-,29?,36?,40+,46+/m0/s1
InChIKeyVKQROVHMCBIKCB-ARTKVWHRSA-N
XLogP4.19
TPSA255.04 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500831.87
LogP ≤ 54.19
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze N'-[(5R,6S,10aR)-9-carbamoyl-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-N-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]butanediamide with MolForge

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Related Compounds

N'-[(5R,6S,10aR)-9-carbamoyl-1,6,8,10a,12-pentahydroxy-10-imino-5-methyl-11-oxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-N-[2-(3,4-dihydroxyphenyl)ethyl]butanediamide
CID 164862993
(4aR,5S,5aR,6S,12aR)-9-(hexadecanoylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54678044
N'-[(5R,6R,10aS)-9-carbamoyl-1,6,10-trihydroxy-11-methoxy-5,10a-dimethyl-8,12-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-N-[2-(3,4-dihydroxyphenyl)ethyl]butanediamide;ethane
CID 164863003
methyl (E)-3-(9-carbamoyl-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl)prop-2-enoate
CID 54723038
(4aR,5S,5aR,6R,12aR)-9-amino-1,5,10,11,12a-pentahydroxy-6,8-dimethyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 118015101
(5R,6R,12aR)-9-azido-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54679200
(4aR,5R,5aR,6S,12aR)-7,9-diamino-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54715689
(4aR,5S,5aR,6R,12aR)-7-amino-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58647415
(4aR,5S,5aR,6R,12aR)-7-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58647816
(4R,4aS,5R,5aS,6S,12aS)-9-[(1-benzylpiperidin-4-yl)amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane
CID 158860436
4-[2-[3,4-bis(phenylmethoxy)phenyl]ethylamino]-4-oxobutanoic acid;methanol
CID 164862986
(4aR,5S,5aR,12aR)-7-[2-(2,5-dibutoxy-4-morpholin-4-ylphenyl)hydrazinyl]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 118016120

Frequently Asked Questions

What is the IUPAC name of N'-[(5R,6S,10aR)-9-carbamoyl-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-N-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]butanediamide?
The IUPAC name of N'-[(5R,6S,10aR)-9-carbamoyl-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-N-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]butanediamide (CID 170003273) is N'-[(5R,6S,10aR)-9-carbamoyl-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-N-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]butanediamide.
What is the SMILES notation for N'-[(5R,6S,10aR)-9-carbamoyl-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-N-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]butanediamide?
The canonical SMILES for N'-[(5R,6S,10aR)-9-carbamoyl-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-N-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]butanediamide is C[C@H]1c2ccc(NC(=O)CCC(=O)NCCc3ccc(OCc4ccccc4)c(OCc4ccccc4)c3)c(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)CC3[C@@H](O)C21.
What is the InChIKey of N'-[(5R,6S,10aR)-9-carbamoyl-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-N-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]butanediamide?
The InChIKey is VKQROVHMCBIKCB-ARTKVWHRSA-N. The full InChI is InChI=1S/C46H45N3O12/c1-24-28-13-14-30(41(54)37(28)42(55)39-36(24)40(53)29-21-31(50)38(45(47)58)43(56)46(29,59)44(39)57)49-35(52)17-16-34(51)48-19-18-25-12-15-32(60-22-26-8-4-2-5-9-26)33(20-25)61-23-27-10-6-3-7-11-27/h2-15,20,24,29,36,40,53-56,59H,16-19,21-23H2,1H3,(H2,47,58)(H,48,51)(H,49,52)/t24-,29?,36?,40+,46+/m0/s1.
What are the key properties of N'-[(5R,6S,10aR)-9-carbamoyl-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-N-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]butanediamide?
N'-[(5R,6S,10aR)-9-carbamoyl-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-N-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]butanediamide has a molecular weight of 831.87 g/mol, XLogP of 4.19, 14 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(5R,6S,10aR)-9-carbamoyl-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-N-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]butanediamide is sourced from PubChem (CID 170003273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).