(4S,12aS)-9-[[2-bromo-2-(furan-2-yl)propanoyl]amino]-8-chloro-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C30H32BrClN4O9 — CID 57097579

IUPAC(4S,12aS)-9-[[2-bromo-2-(furan-2-yl)propanoyl]amino]-8-chloro-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN(C)c1c(Cl)c(NC(=O)C(C)(Br)c2ccco2)c(O)c2c1CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
InChIInChI=1S/C30H32BrClN4O9/c1-29(31,14-7-6-8-45-14)28(43)34-19-18(32)20(35(2)3)12-9-11-10-13-21(36(4)5)24(39)17(27(33)42)26(41)30(13,44)25(40)15(11)22(37)16(12)23(19)38/h6-8,11,13,15,17,21,38,44H,9-10H2,1-5H3,(H2,33,42)(H,34,43)/t11?,13?,15?,17?,21-,29?,30-/m0/s1
InChIKeyQERFOFOGGQWKNB-AFDNCUSISA-N
MW707.96 g/mol
LogP1.43
Rot. Bonds6

About (4S,12aS)-9-[[2-bromo-2-(furan-2-yl)propanoyl]amino]-8-chloro-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,12aS)-9-[[2-bromo-2-(furan-2-yl)propanoyl]amino]-8-chloro-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 57097579) has the molecular formula C30H32BrClN4O9 and a molecular weight of 707.96 g/mol. Its IUPAC name is (4S,12aS)-9-[[2-bromo-2-(furan-2-yl)propanoyl]amino]-8-chloro-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,12aS)-9-[[2-bromo-2-(furan-2-yl)propanoyl]amino]-8-chloro-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID57097579
Molecular FormulaC30H32BrClN4O9
Molecular Weight707.96 g/mol
Exact Mass706.10
IUPAC Name(4S,12aS)-9-[[2-bromo-2-(furan-2-yl)propanoyl]amino]-8-chloro-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN(C)c1c(Cl)c(NC(=O)C(C)(Br)c2ccco2)c(O)c2c1CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
InChIInChI=1S/C30H32BrClN4O9/c1-29(31,14-7-6-8-45-14)28(43)34-19-18(32)20(35(2)3)12-9-11-10-13-21(36(4)5)24(39)17(27(33)42)26(41)30(13,44)25(40)15(11)22(37)16(12)23(19)38/h6-8,11,13,15,17,21,38,44H,9-10H2,1-5H3,(H2,33,42)(H,34,43)/t11?,13?,15?,17?,21-,29?,30-/m0/s1
InChIKeyQERFOFOGGQWKNB-AFDNCUSISA-N
XLogP1.43
TPSA200.55 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.96
LogP ≤ 51.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

(4S,12aS)-9-(2-bromopropanoylamino)-8-chloro-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 56994294
8-chloro-9-[(2-chloroacetyl)amino]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 57306885
(4S,12aS)-8-chloro-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(2-pyrrolidin-1-ylacetyl)amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 57245253
N-[(7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]furan-2-carboxamide
CID 91367606
(4S,4aS,5aR,12aS)-9-amino-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-8-phenyl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123370787
(4R,4aR,5aS,12aR)-7-bromo-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90939654
(4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91230663
(4S,4aS,5aR,12aS)-9-tert-butyl-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 24886042
(1R,15S,19S,20S)-4,19-bis(dimethylamino)-10,15-dihydroxy-7-(2-methylbutan-2-yl)-12,14,16,18-tetraoxo-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-3(11),4,9-triene-17-carboxamide
CID 123598013
(4S,12aS)-9-amino-7-(tert-butylamino)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 57006026
(7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracene-2-diazonium
CID 123625214
(4S,4aS,5aR,12aS)-9-(3-chlorophenyl)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91576589

Frequently Asked Questions

What is the IUPAC name of (4S,12aS)-9-[[2-bromo-2-(furan-2-yl)propanoyl]amino]-8-chloro-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4S,12aS)-9-[[2-bromo-2-(furan-2-yl)propanoyl]amino]-8-chloro-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 57097579) is (4S,12aS)-9-[[2-bromo-2-(furan-2-yl)propanoyl]amino]-8-chloro-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4S,12aS)-9-[[2-bromo-2-(furan-2-yl)propanoyl]amino]-8-chloro-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4S,12aS)-9-[[2-bromo-2-(furan-2-yl)propanoyl]amino]-8-chloro-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)c1c(Cl)c(NC(=O)C(C)(Br)c2ccco2)c(O)c2c1CC1CC3[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,12aS)-9-[[2-bromo-2-(furan-2-yl)propanoyl]amino]-8-chloro-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is QERFOFOGGQWKNB-AFDNCUSISA-N. The full InChI is InChI=1S/C30H32BrClN4O9/c1-29(31,14-7-6-8-45-14)28(43)34-19-18(32)20(35(2)3)12-9-11-10-13-21(36(4)5)24(39)17(27(33)42)26(41)30(13,44)25(40)15(11)22(37)16(12)23(19)38/h6-8,11,13,15,17,21,38,44H,9-10H2,1-5H3,(H2,33,42)(H,34,43)/t11?,13?,15?,17?,21-,29?,30-/m0/s1.
What are the key properties of (4S,12aS)-9-[[2-bromo-2-(furan-2-yl)propanoyl]amino]-8-chloro-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4S,12aS)-9-[[2-bromo-2-(furan-2-yl)propanoyl]amino]-8-chloro-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 707.96 g/mol, XLogP of 1.43, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,12aS)-9-[[2-bromo-2-(furan-2-yl)propanoyl]amino]-8-chloro-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 57097579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).