(4S,4aS,5aR,12aS)-8-[[(1-cyclopropylcyclopropyl)-methylamino]methyl]-4-(dimethylamino)-10,12a-dihydroxy-7-methoxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C30H37N3O8 — CID 123558847

IUPAC(4S,4aS,5aR,12aS)-8-[[(1-cyclopropylcyclopropyl)-methylamino]methyl]-4-(dimethylamino)-10,12a-dihydroxy-7-methoxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCOc1c(CN(C)C2(C3CC3)CC2)cc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
InChIInChI=1S/C30H37N3O8/c1-32(2)22-17-10-13-9-16-20(23(35)19(13)26(37)30(17,40)27(38)21(24(22)36)28(31)39)18(34)11-14(25(16)41-4)12-33(3)29(7-8-29)15-5-6-15/h11,13,15,17,19,21-22,34,40H,5-10,12H2,1-4H3,(H2,31,39)/t13-,17-,19?,21?,22-,30-/m0/s1
InChIKeyRVIGQERTZZCFQB-WXJCELSSSA-N
MW567.64 g/mol
LogP0.25
Rot. Bonds7

About (4S,4aS,5aR,12aS)-8-[[(1-cyclopropylcyclopropyl)-methylamino]methyl]-4-(dimethylamino)-10,12a-dihydroxy-7-methoxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-8-[[(1-cyclopropylcyclopropyl)-methylamino]methyl]-4-(dimethylamino)-10,12a-dihydroxy-7-methoxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 123558847) has the molecular formula C30H37N3O8 and a molecular weight of 567.64 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-8-[[(1-cyclopropylcyclopropyl)-methylamino]methyl]-4-(dimethylamino)-10,12a-dihydroxy-7-methoxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aS)-8-[[(1-cyclopropylcyclopropyl)-methylamino]methyl]-4-(dimethylamino)-10,12a-dihydroxy-7-methoxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID123558847
Molecular FormulaC30H37N3O8
Molecular Weight567.64 g/mol
Exact Mass567.26
IUPAC Name(4S,4aS,5aR,12aS)-8-[[(1-cyclopropylcyclopropyl)-methylamino]methyl]-4-(dimethylamino)-10,12a-dihydroxy-7-methoxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCOc1c(CN(C)C2(C3CC3)CC2)cc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
InChIInChI=1S/C30H37N3O8/c1-32(2)22-17-10-13-9-16-20(23(35)19(13)26(37)30(17,40)27(38)21(24(22)36)28(31)39)18(34)11-14(25(16)41-4)12-33(3)29(7-8-29)15-5-6-15/h11,13,15,17,19,21-22,34,40H,5-10,12H2,1-4H3,(H2,31,39)/t13-,17-,19?,21?,22-,30-/m0/s1
InChIKeyRVIGQERTZZCFQB-WXJCELSSSA-N
XLogP0.25
TPSA167.54 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.64
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (4S,4aS,5aR,12aS)-8-[[(1-cyclopropylcyclopropyl)-methylamino]methyl]-4-(dimethylamino)-10,12a-dihydroxy-7-methoxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide with MolForge

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Related Compounds

(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-methoxy-8-[[methyl(2-methylpropyl)amino]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123990686
(4S,4aS,5aR,12aS)-8-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ylmethyl)-4-(dimethylamino)-10,12a-dihydroxy-7-methoxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123253348
(4S,4aS,5aR,12aS)-8-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-4-(dimethylamino)-10,12a-dihydroxy-7-methoxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123485019
(4S,4aS,5aR,12aS)-8-[(cycloheptylmethylamino)methyl]-4-(dimethylamino)-10,12a-dihydroxy-7-methoxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123362215
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-methoxy-8-[[[(2R)-3-methylbutan-2-yl]amino]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123448556
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-8-[[(2R)-2-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]-7-methoxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123454567
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-methoxy-8-[[(2S)-2-methylpiperidin-1-yl]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123766474
(4S,4aS,5aR,12aS)-8-[(4-tert-butylpiperidin-1-yl)methyl]-4-(dimethylamino)-10,12a-dihydroxy-7-methoxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123537261
(4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[(1S)-1-(dimethylamino)ethyl]-10,12a-dihydroxy-7-methoxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123210776
4-(dimethylamino)-10,12a-dihydroxy-7-methoxy-8-(3-methyl-3-azabicyclo[3.1.0]hex-5-en-2-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123259249
4-(dimethylamino)-8-(3-ethyl-3-azabicyclo[3.1.0]hexan-2-yl)-10,12a-dihydroxy-7-methoxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123943173
(4S,4aS,5aR,12aS)-8-(aminomethyl)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123853314

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-8-[[(1-cyclopropylcyclopropyl)-methylamino]methyl]-4-(dimethylamino)-10,12a-dihydroxy-7-methoxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aS)-8-[[(1-cyclopropylcyclopropyl)-methylamino]methyl]-4-(dimethylamino)-10,12a-dihydroxy-7-methoxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 123558847) is (4S,4aS,5aR,12aS)-8-[[(1-cyclopropylcyclopropyl)-methylamino]methyl]-4-(dimethylamino)-10,12a-dihydroxy-7-methoxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aS)-8-[[(1-cyclopropylcyclopropyl)-methylamino]methyl]-4-(dimethylamino)-10,12a-dihydroxy-7-methoxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aS)-8-[[(1-cyclopropylcyclopropyl)-methylamino]methyl]-4-(dimethylamino)-10,12a-dihydroxy-7-methoxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is COc1c(CN(C)C2(C3CC3)CC2)cc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O.
What is the InChIKey of (4S,4aS,5aR,12aS)-8-[[(1-cyclopropylcyclopropyl)-methylamino]methyl]-4-(dimethylamino)-10,12a-dihydroxy-7-methoxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is RVIGQERTZZCFQB-WXJCELSSSA-N. The full InChI is InChI=1S/C30H37N3O8/c1-32(2)22-17-10-13-9-16-20(23(35)19(13)26(37)30(17,40)27(38)21(24(22)36)28(31)39)18(34)11-14(25(16)41-4)12-33(3)29(7-8-29)15-5-6-15/h11,13,15,17,19,21-22,34,40H,5-10,12H2,1-4H3,(H2,31,39)/t13-,17-,19?,21?,22-,30-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aS)-8-[[(1-cyclopropylcyclopropyl)-methylamino]methyl]-4-(dimethylamino)-10,12a-dihydroxy-7-methoxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4S,4aS,5aR,12aS)-8-[[(1-cyclopropylcyclopropyl)-methylamino]methyl]-4-(dimethylamino)-10,12a-dihydroxy-7-methoxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 567.64 g/mol, XLogP of 0.25, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aS)-8-[[(1-cyclopropylcyclopropyl)-methylamino]methyl]-4-(dimethylamino)-10,12a-dihydroxy-7-methoxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 123558847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).