(4aR,5S,5aR,6R,12aR)-9-[[diethoxyphosphoryl(phenyl)methyl]amino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C31H35N2O11P — CID 58648224

IUPAC(4aR,5S,5aR,6R,12aR)-9-[[diethoxyphosphoryl(phenyl)methyl]amino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCCOP(=O)(OCC)C(Nc1ccc2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)C[C@@H]3[C@@H](O)[C@@H]1[C@H]2C)c1ccccc1
InChIInChI=1S/C31H35N2O11P/c1-4-43-45(42,44-5-2)30(15-9-7-6-8-10-15)33-18-12-11-16-14(3)20-23(26(37)21(16)25(18)36)28(39)31(41)17(24(20)35)13-19(34)22(27(31)38)29(32)40/h6-12,14,17,20,24,30,33,35-38,41H,4-5,13H2,1-3H3,(H2,32,40)/t14-,17+,20+,24+,30?,31+/m0/s1
InChIKeyHENQATMMJUUYCD-JZUCUMSASA-N
MW642.60 g/mol
LogP3.33
Rot. Bonds9

About (4aR,5S,5aR,6R,12aR)-9-[[diethoxyphosphoryl(phenyl)methyl]amino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4aR,5S,5aR,6R,12aR)-9-[[diethoxyphosphoryl(phenyl)methyl]amino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 58648224) has the molecular formula C31H35N2O11P and a molecular weight of 642.60 g/mol. Its IUPAC name is (4aR,5S,5aR,6R,12aR)-9-[[diethoxyphosphoryl(phenyl)methyl]amino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4aR,5S,5aR,6R,12aR)-9-[[diethoxyphosphoryl(phenyl)methyl]amino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID58648224
Molecular FormulaC31H35N2O11P
Molecular Weight642.60 g/mol
Exact Mass642.20
IUPAC Name(4aR,5S,5aR,6R,12aR)-9-[[diethoxyphosphoryl(phenyl)methyl]amino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCCOP(=O)(OCC)C(Nc1ccc2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)C[C@@H]3[C@@H](O)[C@@H]1[C@H]2C)c1ccccc1
InChIInChI=1S/C31H35N2O11P/c1-4-43-45(42,44-5-2)30(15-9-7-6-8-10-15)33-18-12-11-16-14(3)20-23(26(37)21(16)25(18)36)28(39)31(41)17(24(20)35)13-19(34)22(27(31)38)29(32)40/h6-12,14,17,20,24,30,33,35-38,41H,4-5,13H2,1-3H3,(H2,32,40)/t14-,17+,20+,24+,30?,31+/m0/s1
InChIKeyHENQATMMJUUYCD-JZUCUMSASA-N
XLogP3.33
TPSA225.94 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500642.60
LogP ≤ 53.33
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (4aR,5S,5aR,6R,12aR)-9-[[diethoxyphosphoryl(phenyl)methyl]amino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Related Compounds

(4S,4aS,5R,5aS,6R,12aS)-9-[[diethoxyphosphoryl-(4-methoxyphenyl)methyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58461209
(4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-(phenylcarbamoylamino)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58648422
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
9-(benzamidomethyl)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722939
(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
(4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-6-methyl-9-[(1-methylpiperidin-4-yl)amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58648186
(4aR,5S,5aR,6R,12aR)-9-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54691043
(4aR,5S,5aR,6R,12aR)-9-[(4-fluorophenyl)carbamoylamino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 140505660
(4aR,5R,5aR,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 54696320
9-cyclopent-2-en-1-yl-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722823
(4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-6-methyl-9-(2-methylhexan-2-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58647783
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

Frequently Asked Questions

What is the IUPAC name of (4aR,5S,5aR,6R,12aR)-9-[[diethoxyphosphoryl(phenyl)methyl]amino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4aR,5S,5aR,6R,12aR)-9-[[diethoxyphosphoryl(phenyl)methyl]amino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 58648224) is (4aR,5S,5aR,6R,12aR)-9-[[diethoxyphosphoryl(phenyl)methyl]amino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4aR,5S,5aR,6R,12aR)-9-[[diethoxyphosphoryl(phenyl)methyl]amino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4aR,5S,5aR,6R,12aR)-9-[[diethoxyphosphoryl(phenyl)methyl]amino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CCOP(=O)(OCC)C(Nc1ccc2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)C[C@@H]3[C@@H](O)[C@@H]1[C@H]2C)c1ccccc1.
What is the InChIKey of (4aR,5S,5aR,6R,12aR)-9-[[diethoxyphosphoryl(phenyl)methyl]amino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is HENQATMMJUUYCD-JZUCUMSASA-N. The full InChI is InChI=1S/C31H35N2O11P/c1-4-43-45(42,44-5-2)30(15-9-7-6-8-10-15)33-18-12-11-16-14(3)20-23(26(37)21(16)25(18)36)28(39)31(41)17(24(20)35)13-19(34)22(27(31)38)29(32)40/h6-12,14,17,20,24,30,33,35-38,41H,4-5,13H2,1-3H3,(H2,32,40)/t14-,17+,20+,24+,30?,31+/m0/s1.
What are the key properties of (4aR,5S,5aR,6R,12aR)-9-[[diethoxyphosphoryl(phenyl)methyl]amino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4aR,5S,5aR,6R,12aR)-9-[[diethoxyphosphoryl(phenyl)methyl]amino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 642.60 g/mol, XLogP of 3.33, 9 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S,5aR,6R,12aR)-9-[[diethoxyphosphoryl(phenyl)methyl]amino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 58648224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).